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2015 Volume 34 Issue 9
2015, 34(9): 1307-1316
doi: 10.14102/j.cnki.0254-5861.2011-0688
Abstract:
In our previous work, we studied the interaction of folic acid, FA, molecule with singlewalled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with respect to the other structural properties of folic acid molecule and its thermodynamic properties, we optimized the structures of both neutral and zwitteronic forms of this molecule by using the DFT/B3LYP method in the gas phase and then in different solvents. In addition, the electronic properties, such as the molecular orbital study (HOMO, LUMO, PDOS, and TDOS) and geometrical structure, were investigated by the above-mentioned method with 6-31G(d) basis set. The thermodynamic properties of both neutral and zwitterionic forms of the FA molecule at different temperature have been calculated. Natural bond orbital (NBO) analysis has been done to study the stability of the molecule arising from charge delocalization.
In our previous work, we studied the interaction of folic acid, FA, molecule with singlewalled carbon nanotube and the related binding energies with other related parameters. Now, in order to extend our study with respect to the other structural properties of folic acid molecule and its thermodynamic properties, we optimized the structures of both neutral and zwitteronic forms of this molecule by using the DFT/B3LYP method in the gas phase and then in different solvents. In addition, the electronic properties, such as the molecular orbital study (HOMO, LUMO, PDOS, and TDOS) and geometrical structure, were investigated by the above-mentioned method with 6-31G(d) basis set. The thermodynamic properties of both neutral and zwitterionic forms of the FA molecule at different temperature have been calculated. Natural bond orbital (NBO) analysis has been done to study the stability of the molecule arising from charge delocalization.
2015, 34(9): 1317-1327
doi: 10.14102/j.cnki.0254-5861.2011-0656
Abstract:
The kinetics and mechanisms of H abstraction reaction between isoflurane and a Cl atom have been investigated using DFT and G3(MP2) methods of theory. The geometrical structures of all species were optimized by the wB97XD/6-311++G** method. Intrinsic reaction coordinate (IRC) analysis has been carried out for the reaction channels. Thermochemistry data have been obtained by utilizing the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for reaction channels analysis. Two channels were obtained, which correspond to P(1) and P(2). The rate constants for the two channels over a wide temperature range of 200~2000 K were also obtained. The results show that the barriers of P(1) and P(2) reaction channels are 50.36 and 50.34 kJ/mol, respectively, predicting that it exists two competitive channels. The calculated rate constant is in good agreement with the experiment value. Additionally, the results also show that the rate constants also increase from 1.85×10-16 to 2.16×10-12 cm3·molecule-1·s-1 from 200 to 2000 K.
The kinetics and mechanisms of H abstraction reaction between isoflurane and a Cl atom have been investigated using DFT and G3(MP2) methods of theory. The geometrical structures of all species were optimized by the wB97XD/6-311++G** method. Intrinsic reaction coordinate (IRC) analysis has been carried out for the reaction channels. Thermochemistry data have been obtained by utilizing the high accurate model chemistry method G3(MP2) combined with the standard statistical thermodynamic calculations. Gibbs free energies were used for reaction channels analysis. Two channels were obtained, which correspond to P(1) and P(2). The rate constants for the two channels over a wide temperature range of 200~2000 K were also obtained. The results show that the barriers of P(1) and P(2) reaction channels are 50.36 and 50.34 kJ/mol, respectively, predicting that it exists two competitive channels. The calculated rate constant is in good agreement with the experiment value. Additionally, the results also show that the rate constants also increase from 1.85×10-16 to 2.16×10-12 cm3·molecule-1·s-1 from 200 to 2000 K.
2015, 34(9): 1328-1334
doi: 10.14102/j.cnki.0254-5861.2011-0722
Abstract:
Spherical monodispersed and submicron-sized Y2O3 powders were successfully synthesized through the urea homogeneous precipitation method adding PVA, PVP, or PVA and PVP compound (PVA/PVP) as the dispersant which generated no impurity phases after calcining. The productivity is up to 60% at 107±2℃ for 3.5 h in an oil bath. The structure, phase composition and evolution, morphology and specific surface area of Y2O3 precursor and the calcined powders were explored by means of XRD, TG/DTA, FTIR, SEM, TEM and Micropore analyzer (BET). The spherical particle size of the powders calcined at 900℃ for 2 h was 330~350 nm. In this study, 15.5 Wt.% PVA, 8.5 Wt.% PVP or the mixture of both is in favor of enhancing the dispersity of the products. Based on what we have already achieved, it is rather significant to advance this research.
Spherical monodispersed and submicron-sized Y2O3 powders were successfully synthesized through the urea homogeneous precipitation method adding PVA, PVP, or PVA and PVP compound (PVA/PVP) as the dispersant which generated no impurity phases after calcining. The productivity is up to 60% at 107±2℃ for 3.5 h in an oil bath. The structure, phase composition and evolution, morphology and specific surface area of Y2O3 precursor and the calcined powders were explored by means of XRD, TG/DTA, FTIR, SEM, TEM and Micropore analyzer (BET). The spherical particle size of the powders calcined at 900℃ for 2 h was 330~350 nm. In this study, 15.5 Wt.% PVA, 8.5 Wt.% PVP or the mixture of both is in favor of enhancing the dispersity of the products. Based on what we have already achieved, it is rather significant to advance this research.
2015, 34(9): 1335-1340
doi: 10.14102/j.cnki.0254-5861.2011-0667
Abstract:
The compound 6-methoxycarbonylmethyl-7-methyl-6H-dibenzopyran has been synthesized by one-pot tandem reaction catalyzed by palladium and norbornene, which was initially structurally characterized by X-ray diffraction. The DSC spectra and chiral HPLC chromatography are reported. Crystal data of the title compound: C17H16O3, orthorhombic system, space group Pbca, a=14.507(3), b=9.3993(16), c=19.562(3) Å, V=2667.4(8) Å3, Mr=268.30, Dc=1.336 g/cm3, μ=0.091 mm-1, Z=8, F(000)=1136, R=0.0653 and wR=0.1447.
The compound 6-methoxycarbonylmethyl-7-methyl-6H-dibenzopyran has been synthesized by one-pot tandem reaction catalyzed by palladium and norbornene, which was initially structurally characterized by X-ray diffraction. The DSC spectra and chiral HPLC chromatography are reported. Crystal data of the title compound: C17H16O3, orthorhombic system, space group Pbca, a=14.507(3), b=9.3993(16), c=19.562(3) Å, V=2667.4(8) Å3, Mr=268.30, Dc=1.336 g/cm3, μ=0.091 mm-1, Z=8, F(000)=1136, R=0.0653 and wR=0.1447.
2015, 34(9): 1341-1346
doi: 10.14102/j.cnki.0254-5861.2011-0676
Abstract:
An energetic salt of bis(1,5-diamino-1H-tetrazolium)3,3'-bis(nitramino)-4, 4×-azofurazan (C6H10N22O6) was synthesized with the total yield of 61.7% by using 3,4-diaminofurazan (DAF) as the starting material. The structure of the title compound was confirmed by NMR, IR, elemental analysis and single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group P21/c with a=10.739(2), b=6.4765(12), c=14.138(3) Å, β=108.787(3)°, V=930.9(3) Å3, Z=1, Mr=486.36, Dc=1.735 g·cm-3, μ=0.15 mm-1, F(000)=496, R=0.042 and wR=0.121. The thermal stability was analyzed by subsequently differential scanning calorimetry (DSC). And the enthalpy of formation and detonation was calculated theoretically, showing the first decomposition temperature was 142.1℃, the enthalpy of formation was 1614.23 kJ·mol-1 and the detonation velocity and detonation pressure were 8.781 km·s-1 and 30.7 GPa, respectively.
An energetic salt of bis(1,5-diamino-1H-tetrazolium)3,3'-bis(nitramino)-4, 4×-azofurazan (C6H10N22O6) was synthesized with the total yield of 61.7% by using 3,4-diaminofurazan (DAF) as the starting material. The structure of the title compound was confirmed by NMR, IR, elemental analysis and single-crystal X-ray diffraction. It crystallizes in orthorhombic, space group P21/c with a=10.739(2), b=6.4765(12), c=14.138(3) Å, β=108.787(3)°, V=930.9(3) Å3, Z=1, Mr=486.36, Dc=1.735 g·cm-3, μ=0.15 mm-1, F(000)=496, R=0.042 and wR=0.121. The thermal stability was analyzed by subsequently differential scanning calorimetry (DSC). And the enthalpy of formation and detonation was calculated theoretically, showing the first decomposition temperature was 142.1℃, the enthalpy of formation was 1614.23 kJ·mol-1 and the detonation velocity and detonation pressure were 8.781 km·s-1 and 30.7 GPa, respectively.
2015, 34(9): 1347-1356
doi: 10.14102/j.cnki.0254-5861.2011-0686
Abstract:
A novel series of para-diiodobenzene derivatives, 3,6-diiodo-4,5-dialkyl-phthalic acid dimethyl esters, were prepared via cycloaddition of two TMS-substituted alkynes and dimethyl acetylenedicarboxylate, which was mediated by zirconocene. After iodination, three new compounds of 3,6-diiodo-4,5-dimethyl(dipropyl, dibutyl)-phthalic acid dimethyl esters (3a, 3b, 3c) were synthesized in high region-selectivity and yields, and characterized by NMR. The crystal structures were determined by single-crystal X-ray diffraction. The crystal of 3a (C12H12I2O4, Mr=474.02) belongs to the triclinic system, space group P1 with a=7.6238(10), b=9.4571(12), c=10.8221(14) Å, α=66.611(10), β=88.511(12), γ=77.604(11)°, V=697.93(16) Å3, Z=2, F(000)=444, Dc=2.256 mg/m3, µ=4.509 mm−1, T=133(2) K, S=1.014, R=0.0229 and wR=0.0547 for 2644 observed reflections with I>2σ(I); the crystal of 3b (C16H20I2O4, Mr=530.12) is of triclinic system, space group P1 with a=9.4122(19), b=10.626(2), c=11.353(2) Å, α=97.90(3), β=113.83(3), γ=110.22(3)°, V=922.6(3) Å3, Z=2, F(000)=508, Dc=1.908 mg/m3, µ=3.422 mm−1 , T=113(2) K, S=1.115, R=0.0428 and wR=0.1072 for 3971 observed reflections with I>2σ(I); the crystal of 3c (C18H24I2O4, Mr=558.17) belongs to the monoclinic system, space group P21/c with a=26.396(2), b=8.7560(8), c=25.7970(18) Å, β=91.721(4)°, V=5959.6(8) Å3, Z=12, F(000)=3240, Dc=1.866 mg/m3, µ=3.184 mm−1, T=113(2) K, S=1.154, R=0.0424 and wR=0.0766 for 13056 observed reflections with I>2σ(I).
A novel series of para-diiodobenzene derivatives, 3,6-diiodo-4,5-dialkyl-phthalic acid dimethyl esters, were prepared via cycloaddition of two TMS-substituted alkynes and dimethyl acetylenedicarboxylate, which was mediated by zirconocene. After iodination, three new compounds of 3,6-diiodo-4,5-dimethyl(dipropyl, dibutyl)-phthalic acid dimethyl esters (3a, 3b, 3c) were synthesized in high region-selectivity and yields, and characterized by NMR. The crystal structures were determined by single-crystal X-ray diffraction. The crystal of 3a (C12H12I2O4, Mr=474.02) belongs to the triclinic system, space group P1 with a=7.6238(10), b=9.4571(12), c=10.8221(14) Å, α=66.611(10), β=88.511(12), γ=77.604(11)°, V=697.93(16) Å3, Z=2, F(000)=444, Dc=2.256 mg/m3, µ=4.509 mm−1, T=133(2) K, S=1.014, R=0.0229 and wR=0.0547 for 2644 observed reflections with I>2σ(I); the crystal of 3b (C16H20I2O4, Mr=530.12) is of triclinic system, space group P1 with a=9.4122(19), b=10.626(2), c=11.353(2) Å, α=97.90(3), β=113.83(3), γ=110.22(3)°, V=922.6(3) Å3, Z=2, F(000)=508, Dc=1.908 mg/m3, µ=3.422 mm−1 , T=113(2) K, S=1.115, R=0.0428 and wR=0.1072 for 3971 observed reflections with I>2σ(I); the crystal of 3c (C18H24I2O4, Mr=558.17) belongs to the monoclinic system, space group P21/c with a=26.396(2), b=8.7560(8), c=25.7970(18) Å, β=91.721(4)°, V=5959.6(8) Å3, Z=12, F(000)=3240, Dc=1.866 mg/m3, µ=3.184 mm−1, T=113(2) K, S=1.154, R=0.0424 and wR=0.0766 for 13056 observed reflections with I>2σ(I).
2015, 34(9): 1357-1361
doi: 10.14102/j.cnki.0254-5861.2011-0711
Abstract:
A new oxohalogenide compound Ba7CoV6O21Cl4 was synthesized by a conventional high-temperature solid state reaction. The title compound is found to crystallize in the orthorhombic system of space group Cmcm with a=16.726(4), b=10.568(3), c=14.808(4) Å, V=2617.4(12) Å3, Z=2, Mr=1803.68, Dc=3.411 g/cm3, μ=11.396 mm-1, F(000)=3172, the final R=0.0314 and wR=0.0750 for 1531 observed reflections with I>2σ(I). Co2+ ions are coordinated by four O and two Cl atoms, forming a CoO4Cl2 octahedron, while V atoms are tetrahedrally coordinated, forming (V2O7)4- groups. The structure of Ba7CoV6O21Cl4 exhibits a pseudo-onedimensional chain running along the c-axis. Magnetic measurements confirm that Ba7CoV6O21Cl4 shows a paramagnetic behavior down to 2 K.
A new oxohalogenide compound Ba7CoV6O21Cl4 was synthesized by a conventional high-temperature solid state reaction. The title compound is found to crystallize in the orthorhombic system of space group Cmcm with a=16.726(4), b=10.568(3), c=14.808(4) Å, V=2617.4(12) Å3, Z=2, Mr=1803.68, Dc=3.411 g/cm3, μ=11.396 mm-1, F(000)=3172, the final R=0.0314 and wR=0.0750 for 1531 observed reflections with I>2σ(I). Co2+ ions are coordinated by four O and two Cl atoms, forming a CoO4Cl2 octahedron, while V atoms are tetrahedrally coordinated, forming (V2O7)4- groups. The structure of Ba7CoV6O21Cl4 exhibits a pseudo-onedimensional chain running along the c-axis. Magnetic measurements confirm that Ba7CoV6O21Cl4 shows a paramagnetic behavior down to 2 K.
2015, 34(9): 1362-1370
doi: 10.14102/j.cnki.0254-5861.2011-0670
Abstract:
Three new coordination polymers {[Ag2(2,4-DCPA)(4,4'-bipy)2(NO3)]·(H2O)}n (1), [Ag(2,4-DCPA)(bpp)]n (2) and {[Ag(4-DCPA)(bpp)]·(H2O)}n (3), were synthesized by evaporation methods using 2,4-dichlorophenylacetic acid (2,4-DCPA), 4-chlorophenylacetic acid (4-DCPA), 4,4'-dipyridyl (4,4'-bipy), 1,3-bis(4-pyridyl)propane(bpp) and AgNO3. Compound 1 crystallizes in monoclinic, space group P21/c with a=10.035(2), b=17.796(3), c=16.448(2) Å, β=104.086(2)°, V=2705.9(2) Å3, Dc=1.893 g/cm-3, C28H23Cl2N5O6Ag2, Mr=812.15, F(000)=1608, μ(MoKα)=1.615 mm-1, Z=4, R=0.0310, wR=0.0832 for 4357 observed reflections (I>2σ(I)), and R=0.0362, wR=0.0873 for all data. Compound 3 crystallizes in monoclinic, space group P21/c with a=9.840(2), b=24.971(5), c=9.3301(2) Å, β=117.504(2)°, V=2033.5(7) Å3, Dc=1.666 g/cm-3, C21H19Cl2N2O2Ag, Mr=510.15, F(000)=1024, μ(MoKα)=1.273 mm-1, Z=4, R=0.0315 and wR=0.0680 for 2853 observed reflections (I>2σ(I)) and R=0.0454, wR=0.0736 for all data. Compound 3 crystallizes in monoclinic, space group P21/n with a=15.472(4), b=9.000(2), c=16.262(4) Å, β=112.049(4)°, V=2099.0(8) Å3, Dc=1.562 g/cm-3, C21H22ClN2O3Ag, Mr=493.73, F(000)=1000, μ(MoKα)=1.111 mm-1, Z=4, R=0.0296, wR=0.0821 for 3059 observed reflections (I>2σ(I)), and R=0.0398, wR=0.0986 for all data. The complexes were characterized by elemental analysis, FT-IR, thermogravimetrie analysis (TGA) and X-ray single-crystal structure analysis. Fluorescence properties of complex 3 and PXRD of 1 and 2 have been studied. As a result, in complex 1, the Ag(I) ion is surrounded by two nitrogen atoms from two bipy ligands to form an infinite chain, and adjacent Ag-bipy chains produce "rungs" of a ladder by silver ions contact. And in complexes 2 and 3, the two-dimensional β-sheet like layers are obtained by Ag···Ag interactions.
Three new coordination polymers {[Ag2(2,4-DCPA)(4,4'-bipy)2(NO3)]·(H2O)}n (1), [Ag(2,4-DCPA)(bpp)]n (2) and {[Ag(4-DCPA)(bpp)]·(H2O)}n (3), were synthesized by evaporation methods using 2,4-dichlorophenylacetic acid (2,4-DCPA), 4-chlorophenylacetic acid (4-DCPA), 4,4'-dipyridyl (4,4'-bipy), 1,3-bis(4-pyridyl)propane(bpp) and AgNO3. Compound 1 crystallizes in monoclinic, space group P21/c with a=10.035(2), b=17.796(3), c=16.448(2) Å, β=104.086(2)°, V=2705.9(2) Å3, Dc=1.893 g/cm-3, C28H23Cl2N5O6Ag2, Mr=812.15, F(000)=1608, μ(MoKα)=1.615 mm-1, Z=4, R=0.0310, wR=0.0832 for 4357 observed reflections (I>2σ(I)), and R=0.0362, wR=0.0873 for all data. Compound 3 crystallizes in monoclinic, space group P21/c with a=9.840(2), b=24.971(5), c=9.3301(2) Å, β=117.504(2)°, V=2033.5(7) Å3, Dc=1.666 g/cm-3, C21H19Cl2N2O2Ag, Mr=510.15, F(000)=1024, μ(MoKα)=1.273 mm-1, Z=4, R=0.0315 and wR=0.0680 for 2853 observed reflections (I>2σ(I)) and R=0.0454, wR=0.0736 for all data. Compound 3 crystallizes in monoclinic, space group P21/n with a=15.472(4), b=9.000(2), c=16.262(4) Å, β=112.049(4)°, V=2099.0(8) Å3, Dc=1.562 g/cm-3, C21H22ClN2O3Ag, Mr=493.73, F(000)=1000, μ(MoKα)=1.111 mm-1, Z=4, R=0.0296, wR=0.0821 for 3059 observed reflections (I>2σ(I)), and R=0.0398, wR=0.0986 for all data. The complexes were characterized by elemental analysis, FT-IR, thermogravimetrie analysis (TGA) and X-ray single-crystal structure analysis. Fluorescence properties of complex 3 and PXRD of 1 and 2 have been studied. As a result, in complex 1, the Ag(I) ion is surrounded by two nitrogen atoms from two bipy ligands to form an infinite chain, and adjacent Ag-bipy chains produce "rungs" of a ladder by silver ions contact. And in complexes 2 and 3, the two-dimensional β-sheet like layers are obtained by Ag···Ag interactions.
2015, 34(9): 1371-1378
doi: 10.14102/j.cnki.0254-5861.2011-0675
Abstract:
Two complexes of compositions [Zn(H2shi)(CH3COO)]n (1) and [Cd(H2shi)2(H2O)]n(2) (H3shi=salicylhydroxamic acid) have been prepared under solvothermal conditions. They are characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal of 1 belongs to the tetragonal system, space group I41/a with a=18.972(3), b=18.972(3), c=10.938(2) Å, V=3937.1(1) Å3, C9H9NO5Zn, Mr=276.54, Z=16, Dc=1.866 g/cm3, μ=2.500 mm-1, F(000)=2240, the final R=0.0425 and wR=0.123. The crystal of 2 belongs to the monoclinic system, space group P2/c with a=16.647(3), b=6.4577(1), c=6.5623(1) Å, V=702.4(2) Å3, C14H14Cd2N2O7, Mr=434.68, Z=2, Dc=2.055 g/cm3, μ=1.599 mm-1, F(000)=432, the final R=0.0211 and wR=0.0761. They both possess 1-D polymeric chain structures. The luminescent properties of complexes 1 and 2 have been investigated.
Two complexes of compositions [Zn(H2shi)(CH3COO)]n (1) and [Cd(H2shi)2(H2O)]n(2) (H3shi=salicylhydroxamic acid) have been prepared under solvothermal conditions. They are characterized by X-ray single-crystal diffraction, IR and elemental analysis. The crystal of 1 belongs to the tetragonal system, space group I41/a with a=18.972(3), b=18.972(3), c=10.938(2) Å, V=3937.1(1) Å3, C9H9NO5Zn, Mr=276.54, Z=16, Dc=1.866 g/cm3, μ=2.500 mm-1, F(000)=2240, the final R=0.0425 and wR=0.123. The crystal of 2 belongs to the monoclinic system, space group P2/c with a=16.647(3), b=6.4577(1), c=6.5623(1) Å, V=702.4(2) Å3, C14H14Cd2N2O7, Mr=434.68, Z=2, Dc=2.055 g/cm3, μ=1.599 mm-1, F(000)=432, the final R=0.0211 and wR=0.0761. They both possess 1-D polymeric chain structures. The luminescent properties of complexes 1 and 2 have been investigated.
2015, 34(9): 1379-1384
doi: 10.14102/j.cnki.0254-5861.2011-0649
Abstract:
Under solvothermal conditions, a new Zn(II) coordination polymer, namely [(CH3)2NH]2[Zn(bpea)(bib)]·2H2O (1, H2bpea=biphenylethene-4,4'-dicarboxylate and bib=1,4-bis(1-imidazolyl) benzene), has been synthesized with mixed organic ligands. Complex 1 is of monoclinic system, space group P2/c with a=17.4680(13), b=6.0489(5), c=18.8144(10) Å, V=1753.9(2) Å3, Z=2, Mr=668.05, Dc=1.265 g/cm3, F(000)=700 and µ=0.749 mm−1. The final refinement gave R=0.0519 and wR=0.0667 for 3266 reflections with I>2σ(I). Single-crystal X-ray analysis reveals that complex 1 features a three-dimensional structure with a six-fold interpenetrating diamondoid net. Furthermore, the solid state luminescent property of 1 was investigated at room temperature in the solid state.
Under solvothermal conditions, a new Zn(II) coordination polymer, namely [(CH3)2NH]2[Zn(bpea)(bib)]·2H2O (1, H2bpea=biphenylethene-4,4'-dicarboxylate and bib=1,4-bis(1-imidazolyl) benzene), has been synthesized with mixed organic ligands. Complex 1 is of monoclinic system, space group P2/c with a=17.4680(13), b=6.0489(5), c=18.8144(10) Å, V=1753.9(2) Å3, Z=2, Mr=668.05, Dc=1.265 g/cm3, F(000)=700 and µ=0.749 mm−1. The final refinement gave R=0.0519 and wR=0.0667 for 3266 reflections with I>2σ(I). Single-crystal X-ray analysis reveals that complex 1 features a three-dimensional structure with a six-fold interpenetrating diamondoid net. Furthermore, the solid state luminescent property of 1 was investigated at room temperature in the solid state.
2015, 34(9): 1385-1390
doi: 10.14102/j.cnki.0254-5861.2011-0666
Abstract:
A new 3D Cd(II) coordination polymer, [Cd2L(dpe)]n (1, H4L=6,6'-dinitro-2,2',4, 4'-biphenyltetracarboxylic acid, dpe=1,2-di(4-pyridyl)ethylene), has been synthesized using the hydrothermal method and characterized by single-crystal X-ray diffraction, elemental analysis, IR, thermogravimetric analysis, and photoluminescent analysis. Complex 1 crystallizes in the monoclinic system, space group C2/c with a=8.0006(15), b=23.900(5), c=14.836(3) Å, β=95.723(3)°, V=2822.7(10) Å3, Z=8, Dc=1.937 Mg·m-3, μ=1.581 mm-1, F(000)=1608, the final R=0.0231 and wR=0.0629 for 2239 observed reflections with I>2σ(I). Complex 1 is a 3D pillared bilayer (4,5,7)-connected net with the Schläfli symbol of (414·67) (42·65·83) (44·62) topology. The photoluminescent property of 1 is also investigated.
A new 3D Cd(II) coordination polymer, [Cd2L(dpe)]n (1, H4L=6,6'-dinitro-2,2',4, 4'-biphenyltetracarboxylic acid, dpe=1,2-di(4-pyridyl)ethylene), has been synthesized using the hydrothermal method and characterized by single-crystal X-ray diffraction, elemental analysis, IR, thermogravimetric analysis, and photoluminescent analysis. Complex 1 crystallizes in the monoclinic system, space group C2/c with a=8.0006(15), b=23.900(5), c=14.836(3) Å, β=95.723(3)°, V=2822.7(10) Å3, Z=8, Dc=1.937 Mg·m-3, μ=1.581 mm-1, F(000)=1608, the final R=0.0231 and wR=0.0629 for 2239 observed reflections with I>2σ(I). Complex 1 is a 3D pillared bilayer (4,5,7)-connected net with the Schläfli symbol of (414·67) (42·65·83) (44·62) topology. The photoluminescent property of 1 is also investigated.
2015, 34(9): 1391-1398
doi: 10.14102/j.cnki.0254-5861.2011-0678
Abstract:
A new coordination polymer [Ba3(btc)2(H2O)8]·2H2O (1, H3btc=1,3,5-benzenetricarboxylic acid) has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis and infrared spectroscopy analysis. All carboxylate oxygen atoms of btc3− participate in coordination with the central Ba(II) ions. The Ba(1) center is eight-coordinated with a distorted square antiprismatic coordination geometry, while the Ba(2) ion is ten-coordinated with a distorted dicapped square prism. Three carboxyl groups of the anion btc3- take μ2-η1:η1 and μ2-η2:η1 coordination modes, respectively. The whole btc3- anion acts as a μ6-bridge connecting six different Ba(II) ions to form a 3D framework structure. Luminescent and thermal stable properties of complex 1 were investigated.
A new coordination polymer [Ba3(btc)2(H2O)8]·2H2O (1, H3btc=1,3,5-benzenetricarboxylic acid) has been synthesized and characterized by single-crystal X-ray diffraction, elemental analysis and infrared spectroscopy analysis. All carboxylate oxygen atoms of btc3− participate in coordination with the central Ba(II) ions. The Ba(1) center is eight-coordinated with a distorted square antiprismatic coordination geometry, while the Ba(2) ion is ten-coordinated with a distorted dicapped square prism. Three carboxyl groups of the anion btc3- take μ2-η1:η1 and μ2-η2:η1 coordination modes, respectively. The whole btc3- anion acts as a μ6-bridge connecting six different Ba(II) ions to form a 3D framework structure. Luminescent and thermal stable properties of complex 1 were investigated.
2015, 34(9): 1399-1404
doi: 10.14102/j.cnki.0254-5861.2011-0687
Abstract:
A new zinc(II) compound, [Zn(BTA)(UCA)]n (1, HBTA=1,2,3-benzotriazole, HUCA=4-imidazoleacrylic acid), has been synthesized via the hydrothermal reactions of Zn(OAC)2·2H2O, HBTA and HUCA. The crystal structure is of monoclinic, space group P21/c with a=7.450(3), b=18.911(8), c=9.198(4) Å, β=94.317(8)°, V=1292.2(9) Å3, C12H9N5O2Zn, Mr=320.63, Z=4, Dc=1.648 g/cm3, F(000)=648, μ=1.909 mm-1, R=0.0255 and wR=0.0655 for 2104 observed reflections (I>2σ(I)). Single-crystal X-ray diffraction analysis revealed that compound 1 features a two-dimensional (2D) layered framework based on benzotriazole controlled dinuclear [Zn2(BTA)2] subunits. Furthermore, these 2D layers are threaded into a 3D supramolecular framework via the direction of intermolecular hydrogen bonds and π···π interactions. In addition, the thermal stability and fluorescence property of compound 1 were also investigated.
A new zinc(II) compound, [Zn(BTA)(UCA)]n (1, HBTA=1,2,3-benzotriazole, HUCA=4-imidazoleacrylic acid), has been synthesized via the hydrothermal reactions of Zn(OAC)2·2H2O, HBTA and HUCA. The crystal structure is of monoclinic, space group P21/c with a=7.450(3), b=18.911(8), c=9.198(4) Å, β=94.317(8)°, V=1292.2(9) Å3, C12H9N5O2Zn, Mr=320.63, Z=4, Dc=1.648 g/cm3, F(000)=648, μ=1.909 mm-1, R=0.0255 and wR=0.0655 for 2104 observed reflections (I>2σ(I)). Single-crystal X-ray diffraction analysis revealed that compound 1 features a two-dimensional (2D) layered framework based on benzotriazole controlled dinuclear [Zn2(BTA)2] subunits. Furthermore, these 2D layers are threaded into a 3D supramolecular framework via the direction of intermolecular hydrogen bonds and π···π interactions. In addition, the thermal stability and fluorescence property of compound 1 were also investigated.
2015, 34(9): 1405-1409
doi: 10.14102/j.cnki.0254-5861.2011-0847
Abstract:
A new trinuclear zinc complex Zn3(2,2'-bipy)2(3,5-DMBA)6·(H2O)1.5 (1) with 3,5-dimethylbenzoic acid (3,5-DMBA) and 2,2'-bipyridine as ligands has been synthesized in the mixed solvents of methanol and water. It crystallizes in the monoclinic space group C2/c with a=31.1497(15), b=11.7576(6), c=20.9049(10) Å, β=118.4550(10)°, V=6731.4(6) Å3, Dc=1.412 g/cm3, Z=4, F(000)=2972, GOOF=1.069, the final R=0.0667 and wR=0.1917. The whole molecule consists of three zinc ions, six 3,5-DMBA molecules, two 2,2'-bipyridine molecules and one and half water molecules, in which three zinc ions are bridged by six μ2>-η1:η0-carboxylate groups of 3,5-DMBA-. The Zn(1) atom is centrosymmetric, and adopts a distorted octahedral ZnO6 geometry, while the Zn(2) gives a distorted square pyramidal ZnO3N2 vgeometry. The spectroscopic characterization and thermal stability properties of the complex were investigated.
A new trinuclear zinc complex Zn3(2,2'-bipy)2(3,5-DMBA)6·(H2O)1.5 (1) with 3,5-dimethylbenzoic acid (3,5-DMBA) and 2,2'-bipyridine as ligands has been synthesized in the mixed solvents of methanol and water. It crystallizes in the monoclinic space group C2/c with a=31.1497(15), b=11.7576(6), c=20.9049(10) Å, β=118.4550(10)°, V=6731.4(6) Å3, Dc=1.412 g/cm3, Z=4, F(000)=2972, GOOF=1.069, the final R=0.0667 and wR=0.1917. The whole molecule consists of three zinc ions, six 3,5-DMBA molecules, two 2,2'-bipyridine molecules and one and half water molecules, in which three zinc ions are bridged by six μ2>-η1:η0-carboxylate groups of 3,5-DMBA-. The Zn(1) atom is centrosymmetric, and adopts a distorted octahedral ZnO6 geometry, while the Zn(2) gives a distorted square pyramidal ZnO3N2 vgeometry. The spectroscopic characterization and thermal stability properties of the complex were investigated.
2015, 34(9): 1410-1416
doi: 10.14102/j.cnki.0254-5861.2011-0553
Abstract:
A novel copper(II) coordination polymer of {[Cu3L2(4,4'-bipy)4](ClO4)2·20H2O}n (1) was synthesized by the reaction of H2L (C6H5N(CH2COOH)2, phenyliminodiacetic acid), CuSO4·5H2O, NaClO4·H2O and 4,4'-bipy (4,4'-bipyridine) in water/methanol, followed by slow evaporating at room temperature. The compound was characterized by elemental analysis (EA), infrared spectroscopy (IR), thermogravimetric analysis (TGA) and single-crystal/powder X-ray diffraction. The result of single-crystal X-ray diffraction analysis reveals that 1 crystallizes in the monoclinic crystal system with C2/c space group, a=2.9974(4), b=1.7270(2), c=2.0007(3) nm, β=128.793(2)°, V=8.0722(19) nm3, Z=4, Dc=1.472 g·cm−3, μ=0.942 mm−1, F(000)=3716, R=0.0487 and wR=0.1204 (I>2σ(I)). The basic structural unit of 1 is a trinuclear cluster unit of [Cu3L2]2+, which is constructed by two μ2-L2− ligands bridging and chelating three Cu(II) ions. These [Cu3L2]2+ units are connected with each other by 4,4'-bipy ligands to generate a 2D cation brickwall-like network of [Cu3L2(4,4'-bipy)4]n2n+. These adjacent 2D cation layers are further stacked in a staggered fashion via interlayer stacking interactions to form a 3D supramolecular structure with 1D open square channels, in which the ClO4− counter anions and lattice water molecules are filled. Furthermore, the magnetic property of 1 was also investigated.
A novel copper(II) coordination polymer of {[Cu3L2(4,4'-bipy)4](ClO4)2·20H2O}n (1) was synthesized by the reaction of H2L (C6H5N(CH2COOH)2, phenyliminodiacetic acid), CuSO4·5H2O, NaClO4·H2O and 4,4'-bipy (4,4'-bipyridine) in water/methanol, followed by slow evaporating at room temperature. The compound was characterized by elemental analysis (EA), infrared spectroscopy (IR), thermogravimetric analysis (TGA) and single-crystal/powder X-ray diffraction. The result of single-crystal X-ray diffraction analysis reveals that 1 crystallizes in the monoclinic crystal system with C2/c space group, a=2.9974(4), b=1.7270(2), c=2.0007(3) nm, β=128.793(2)°, V=8.0722(19) nm3, Z=4, Dc=1.472 g·cm−3, μ=0.942 mm−1, F(000)=3716, R=0.0487 and wR=0.1204 (I>2σ(I)). The basic structural unit of 1 is a trinuclear cluster unit of [Cu3L2]2+, which is constructed by two μ2-L2− ligands bridging and chelating three Cu(II) ions. These [Cu3L2]2+ units are connected with each other by 4,4'-bipy ligands to generate a 2D cation brickwall-like network of [Cu3L2(4,4'-bipy)4]n2n+. These adjacent 2D cation layers are further stacked in a staggered fashion via interlayer stacking interactions to form a 3D supramolecular structure with 1D open square channels, in which the ClO4− counter anions and lattice water molecules are filled. Furthermore, the magnetic property of 1 was also investigated.
2015, 34(9): 1417-1427
doi: 10.14102/j.cnki.0254-5861.2011-0680
Abstract:
Reaction of 3-(pyridin-2-yl)-imidazo[1,5-a]pyridine (HPIP), CuCl2·2H2O and picolinaldehyde in the mixture of CH3COOH and EtOH under solvothermal conditions gave complexes [LCuCl][Cu2Cl3] (1) and [HLCuCl]2[CuCl2]2[CuCl3]·2H2O (2) (L=1,1'-(pyridin-2- ylmethylene)bis[3-(pyridin-2-yl)imidazo[1,5-a]pyridine]) simultaneously. The ligand L was generated via in situ metal-ligand reaction between HPIP and picolinaldehyde. When CuCl2·2H2O was replaced by CuCl, the 2:1:1 (HPIP:picolinaldehyde:CuCl) reaction afforded complex [Cu3L2Cl2][CuCl2]·2H2O (3) and the analogous 2:1:3 reaction generated compound [Cu3L2][CuCl2]3 (4). Complexes 1 and 2 are CuII/CuI mixed-valence compounds. Complexes 1~4 display four various structures. It is found that the formation of the L ligand is controlled by CH3COOH. This work reveals that the structures of complexes 1~4 could be rationally tuned via the inclusion of CH3COOH in the reaction systems, the proper selection of different starting materials and the dexterous adjustment of the ratio of the starting materials.
Reaction of 3-(pyridin-2-yl)-imidazo[1,5-a]pyridine (HPIP), CuCl2·2H2O and picolinaldehyde in the mixture of CH3COOH and EtOH under solvothermal conditions gave complexes [LCuCl][Cu2Cl3] (1) and [HLCuCl]2[CuCl2]2[CuCl3]·2H2O (2) (L=1,1'-(pyridin-2- ylmethylene)bis[3-(pyridin-2-yl)imidazo[1,5-a]pyridine]) simultaneously. The ligand L was generated via in situ metal-ligand reaction between HPIP and picolinaldehyde. When CuCl2·2H2O was replaced by CuCl, the 2:1:1 (HPIP:picolinaldehyde:CuCl) reaction afforded complex [Cu3L2Cl2][CuCl2]·2H2O (3) and the analogous 2:1:3 reaction generated compound [Cu3L2][CuCl2]3 (4). Complexes 1 and 2 are CuII/CuI mixed-valence compounds. Complexes 1~4 display four various structures. It is found that the formation of the L ligand is controlled by CH3COOH. This work reveals that the structures of complexes 1~4 could be rationally tuned via the inclusion of CH3COOH in the reaction systems, the proper selection of different starting materials and the dexterous adjustment of the ratio of the starting materials.
2015, 34(9): 1428-1433
doi: 10.14102/j.cnki.0254-5861.2011-0665
Abstract:
The title compound N-cyanosulfoximine derivative containing 1,2,3-thiadiazole (C6H8N4OS2, Mr=216.28) has been synthesized using 4-(chloromethyl)-5-methyl-1,2,3-thiadiazole as the starting material, and its structure was characterized by IR, 1H NMR, HRMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic, space group Pna21 with a=14.730(6), b=5.478(2), c=22.619(9) Å, Z=8, V=1825.0(13) Å3, Dc=1.574 g/cm3, μ=0.547 mm-1, F(000)=896, R=0.0767 and wR (I>2σ(I))=0.2064. X-ray analysis indicates that in this crystal double enantiomers are found as the basically asymmetrical unit and interactions between S(1)···N(3), S(3)···N(4) and S(3)···N(7) are observed. This kind of interactions extends the molecules into a one-dimensional double chain. The preliminary biological test showed that the title compound had insecticidal activity against Myzus persicae in a certain degree and also presented moderate potential bioactivity against tobacco mosaic virus (TMV).
The title compound N-cyanosulfoximine derivative containing 1,2,3-thiadiazole (C6H8N4OS2, Mr=216.28) has been synthesized using 4-(chloromethyl)-5-methyl-1,2,3-thiadiazole as the starting material, and its structure was characterized by IR, 1H NMR, HRMS, elemental analysis and single-crystal X-ray diffraction. The crystal of the title compound belongs to orthorhombic, space group Pna21 with a=14.730(6), b=5.478(2), c=22.619(9) Å, Z=8, V=1825.0(13) Å3, Dc=1.574 g/cm3, μ=0.547 mm-1, F(000)=896, R=0.0767 and wR (I>2σ(I))=0.2064. X-ray analysis indicates that in this crystal double enantiomers are found as the basically asymmetrical unit and interactions between S(1)···N(3), S(3)···N(4) and S(3)···N(7) are observed. This kind of interactions extends the molecules into a one-dimensional double chain. The preliminary biological test showed that the title compound had insecticidal activity against Myzus persicae in a certain degree and also presented moderate potential bioactivity against tobacco mosaic virus (TMV).
2015, 34(9): 1434-1439
doi: 10.14102/j.cnki.0254-5861.2011-0750
Abstract:
A new pleuromutilin derivative, 14-O-[(4,6-diaminopyrimidine-2-yl) thioacetate] mutilin, was synthesized and structurally characterized by IR, NMR spectra and single-crystal X-ray diffraction. This compound contains a 5-6-8 tricyclic carbon skeleton and a pyrimidine ring. Its crystal is of orthorhombic system, space group P21 with a=10.0237(6), b=12.6087(7), c=10.3749(8) Å, β=101.48(1)°, V=1284.99(14) Å3, Z=2, F(000)=540, Dc(Mg/m3)=1.299, µ=0.165 mm-1, R=0.0649 and wR=0.0797. The in vitro antibacterial activity study using Oxford cup assay showed this compound displayed more potent activity than pleuromutilin and similar antibacterial activity to that of tiamulin.
A new pleuromutilin derivative, 14-O-[(4,6-diaminopyrimidine-2-yl) thioacetate] mutilin, was synthesized and structurally characterized by IR, NMR spectra and single-crystal X-ray diffraction. This compound contains a 5-6-8 tricyclic carbon skeleton and a pyrimidine ring. Its crystal is of orthorhombic system, space group P21 with a=10.0237(6), b=12.6087(7), c=10.3749(8) Å, β=101.48(1)°, V=1284.99(14) Å3, Z=2, F(000)=540, Dc(Mg/m3)=1.299, µ=0.165 mm-1, R=0.0649 and wR=0.0797. The in vitro antibacterial activity study using Oxford cup assay showed this compound displayed more potent activity than pleuromutilin and similar antibacterial activity to that of tiamulin.
2015, 34(9): 1440-1445
doi: 10.14102/j.cnki.0254-5861.2011-0766
Abstract:
The title compound (C19H24BrN3O2, 3) was synthesized from dehydroabietic acid and its crystal structure was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, space group C2 with a=24.830(5), b=7.1410(14), c=13.981(3) Å, β=107.68(3)°, Z=4, V=2361.9(8) Å3, Mr=482.42, Dc=1.357 Mg/m3, S=1.003 , μ=1.772 mm-1, F(000)=1008, the final R=0.0660 and wR=0.1402 for 2244 observed reflections (I>2σ(I)). The crystal structure is stabilized by four hydrogen bonds (O(W)-H(WA)···O(3), O(W)-H(WB)···O(1), N(2)-H(2A)···O(W) and N(3)-H(3A)···N(1)) formed among the title compound, the crystal water and acetone molecules. The preliminary antitumor assay showed the title compound exhibited considerable inhibitory activity against HepG2 and SMMC-7721 cell lines with the IC50 values of 17.1 and 10.2 μM, respectively.
The title compound (C19H24BrN3O2, 3) was synthesized from dehydroabietic acid and its crystal structure was determined by single-crystal X-ray diffraction. The compound is of monoclinic system, space group C2 with a=24.830(5), b=7.1410(14), c=13.981(3) Å, β=107.68(3)°, Z=4, V=2361.9(8) Å3, Mr=482.42, Dc=1.357 Mg/m3, S=1.003 , μ=1.772 mm-1, F(000)=1008, the final R=0.0660 and wR=0.1402 for 2244 observed reflections (I>2σ(I)). The crystal structure is stabilized by four hydrogen bonds (O(W)-H(WA)···O(3), O(W)-H(WB)···O(1), N(2)-H(2A)···O(W) and N(3)-H(3A)···N(1)) formed among the title compound, the crystal water and acetone molecules. The preliminary antitumor assay showed the title compound exhibited considerable inhibitory activity against HepG2 and SMMC-7721 cell lines with the IC50 values of 17.1 and 10.2 μM, respectively.
2015, 34(9): 1446-1450
doi: 10.14102/j.cnki.0254-5861.2011-0741
Abstract:
4',7-Dimethoxy-N-methylisoflavone-3'-sulfonamide (3) was synthesized by a two step synthesis method and characterized via IR and 1H NMR. Its chemical structure was determined by X-ray single-crystal diffraction. It crystallizes in monoclinic, space group C2/c with a=27.677(13), b=10.490(5) , c=13.982(7) Å, β=118.781(9)°, V=3558(3) Å3, Z=8, F(000)=1568, Dc=1.401 Mg/m3, Mr=375.39, μ=0.217 mm-1, λ=0.71073 Å, the final R=0.0436 and wR=0.0910 for 3168 observed reflections with I>2σ(I). The compound was studied subsequently for the potent neuroprotective activity, and showed effects against oxygen-glucose deprivation injury in PC12 cells in a dose-dependent manner (protection: 42.5% at 100 μg·mL−1, 35.1% at 10 μg·mL−1 and 22.5% at 1 μg·mL−1).
4',7-Dimethoxy-N-methylisoflavone-3'-sulfonamide (3) was synthesized by a two step synthesis method and characterized via IR and 1H NMR. Its chemical structure was determined by X-ray single-crystal diffraction. It crystallizes in monoclinic, space group C2/c with a=27.677(13), b=10.490(5) , c=13.982(7) Å, β=118.781(9)°, V=3558(3) Å3, Z=8, F(000)=1568, Dc=1.401 Mg/m3, Mr=375.39, μ=0.217 mm-1, λ=0.71073 Å, the final R=0.0436 and wR=0.0910 for 3168 observed reflections with I>2σ(I). The compound was studied subsequently for the potent neuroprotective activity, and showed effects against oxygen-glucose deprivation injury in PC12 cells in a dose-dependent manner (protection: 42.5% at 100 μg·mL−1, 35.1% at 10 μg·mL−1 and 22.5% at 1 μg·mL−1).
2015, 34(9): 1451-1457
doi: 10.14102/j.cnki.0254-5861.2011-0732
Abstract:
Thirty BemOn (m+n=3, 4, 5) stable isomers are obtained with optimization and frequency analysis based on density functional theory and all-electron numerical basis set. The hundreds of initial geometries are built using the "binomial" scheme. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all stable isomers are calculated and analyzed. It is found that the Be-O bonds play an important role in the stability of the clusters, and the total magnetic moments of the isomers mainly depend on the magnetic moment of O atoms, Be atoms and the arrangement of magnetic moments of all atoms.
Thirty BemOn (m+n=3, 4, 5) stable isomers are obtained with optimization and frequency analysis based on density functional theory and all-electron numerical basis set. The hundreds of initial geometries are built using the "binomial" scheme. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all stable isomers are calculated and analyzed. It is found that the Be-O bonds play an important role in the stability of the clusters, and the total magnetic moments of the isomers mainly depend on the magnetic moment of O atoms, Be atoms and the arrangement of magnetic moments of all atoms.
2015, 34(9): 1458-1464
doi: 10.14102/j.cnki.0254-5861.2011-0633
Abstract:
By combining the strong and light carbon fibers (CFs) with polymers, composite materials with extraordinary mechanical properties are achieved. However, the mechanical properties of the as-prepared CF-reinforced polymer composites can not satisfy the applications in certain fields, especially for the poor interactions between CFs and the polymers. To enhance the mechanical properties of composite materials, a solid phase grafting method has been developed to improve the adhesion forces between CFs and the polymer, by modifying the surfaces of CFs. The effects of the reaction temperature, reaction time, as well as the dosage of the initiator and maleic anhydride (MAH) on the grafting efficiency have been investigated systematically. The structure and the surface chemistry of functionalized CFs have been characterized by Fourier Transform Infrared (FT-IR), Scanning Electron Microscope (SEM), X-ray Photoelectron Spectroscopy (XPS), Thermogravimetric (TG), and contact angle test. All of these results demonstrate that MAH is grafted onto the surface of CFs successfully by the solid phase grafting method. The MAH grafted CFs significantly improve its wettability, which further improves the interfacial adhesion between CFs and the polymeric matrix. The optimal reaction conditions are determined, such as the MAH/CF molar ratio, the dosage of initiator, the reaction temperature and the reaction time to be 3/1, 2%, 90℃ and 4 h, respectively. These attractive interfacial characteristics of modified CFs suggest that the method proposed herein is a novel and efficient approach to develop CF-reinforced polymer composites with outstanding mechanical properties for cutting-edge industrial applications.
By combining the strong and light carbon fibers (CFs) with polymers, composite materials with extraordinary mechanical properties are achieved. However, the mechanical properties of the as-prepared CF-reinforced polymer composites can not satisfy the applications in certain fields, especially for the poor interactions between CFs and the polymers. To enhance the mechanical properties of composite materials, a solid phase grafting method has been developed to improve the adhesion forces between CFs and the polymer, by modifying the surfaces of CFs. The effects of the reaction temperature, reaction time, as well as the dosage of the initiator and maleic anhydride (MAH) on the grafting efficiency have been investigated systematically. The structure and the surface chemistry of functionalized CFs have been characterized by Fourier Transform Infrared (FT-IR), Scanning Electron Microscope (SEM), X-ray Photoelectron Spectroscopy (XPS), Thermogravimetric (TG), and contact angle test. All of these results demonstrate that MAH is grafted onto the surface of CFs successfully by the solid phase grafting method. The MAH grafted CFs significantly improve its wettability, which further improves the interfacial adhesion between CFs and the polymeric matrix. The optimal reaction conditions are determined, such as the MAH/CF molar ratio, the dosage of initiator, the reaction temperature and the reaction time to be 3/1, 2%, 90℃ and 4 h, respectively. These attractive interfacial characteristics of modified CFs suggest that the method proposed herein is a novel and efficient approach to develop CF-reinforced polymer composites with outstanding mechanical properties for cutting-edge industrial applications.
