2004 Volume 15 Issue 2

Synthesis of Ethyl β-Arylaminocrotonates Catalyzed by Inorganic Solid Support Under Microwave Irradiation
Zhi Yi SONG , Dong Ren BAI , Hai Tao YU , Li Li XU , Wan Xuan ZHANG , Ji Ben MENG , Teruo MATSUURA
2004, 15(2): 127-130
[Abstract](515) [FullText HTML] [PDF 1164KB](1)
Abstract:
The reactions of arylamine with ethyl acetoacetate catalyzed by a solid support are accelerated by microwave irradiation to result in a rapid and clean production of ethyl β-arylaminocrotonates.
Synthesis of New Fluorinated Podophyllotoxin Derivatives
Xue Ying HE , Tian YI , Yan Guang WANG
2004, 15(2): 131-134
[Abstract](454) [FullText HTML] [PDF 1359KB](0)
Abstract:
Five fluorinated podophyllotoxin derivatives were synthesized using dimethylamino-sulfurtrifluoride (DAST).
Synthesis of β-L-2', 3'-Dideoxy-2'-fluoro-3'-hydroxy-methylarabinofuranosyl Pyrimidine Nucleosides
Jian SONG , Xiao Lei WANG , Yue Jun XIANG , Chung K. CHU , Raymond SCHINAZI , Kang ZHAO
2004, 15(2): 135-137
[Abstract](618) [FullText HTML] [PDF 1176KB](0)
Abstract:
β-2', 3'-Dideoxy-2'-fluoro-3'-hydroxymethylarabinofuranosylthymine 10 and cytosine 12 were synthesized from L-xylose and were found to be inactive against HIV-1 in acutely infected lymphocytes.
Studies on the Synthesis of Penazetidine A, an Alkaloid Inhibitor of Protein Kinase C
Zhi Ming LI , Bing WANG , Feng Gang TAO , Guo Qiang LIN
2004, 15(2): 138-140
[Abstract](670) [FullText HTML] [PDF 941KB](1)
Abstract:
A convergent asymmetric synthesis of (2S, 3R, 4S, 12'R)-3-hydroxy-2-hydroxymethyl-4-(12'-methyloctadecyl)-N-(p-tolylsulfonyl)-azetidine, a key precursor of penazetidine A, has been achieved by starting from divinylcarbinol.
First Total Synthesis of (±)-3-(5-Hydroxy-4, 7, 8-trimethyl-3E, 8-nonadiene)-Δ2-butenolide
Tao ZHANG , Yi LI , Li Zeng PENG , Hua Wei LIU , Tian Sheng MEI , Yu Lin LI
2004, 15(2): 141-142
[Abstract](599) [FullText HTML] [PDF 759KB](9)
Abstract:
An efficient total synthesis of (±)-3-(5-hydroxy-4, 7, 8-trimethyl-3E, 8-nonadiene)-Δ2-butenolide 1, an unusual homosesquiterpene, starting from geraniol 2 through ten steps are described.
One-pot Synthesis of 2, 5-Disubstituted Oxazoles Using Poly[styrene(iodosodiacetate)]
Jiang Min CHEN , Lu Ling WU , Xian HUANG
2004, 15(2): 143-144
[Abstract](489) [FullText HTML] [PDF 525KB](0)
Abstract:
2, 5-Disubstituted oxazoles were prepared conveniently by treatment of aromatic α-methyl ketones and nitriles with poly[styrene(iodosodiacetate)] in one-pot process.
The Synthesis of a New Dumbbell-shaped Compound of Bis-4, 4'-bipyridine Bridged by 2, 2'-Bipyridine
Xin Hua XU , Rui Liang LU , Bing ZHOU , Jian Ping LI , Yin Quan DENG
2004, 15(2): 145-147
[Abstract](681) [FullText HTML] [PDF 1110KB](1)
Abstract:
The title compound 5 was synthesized in 45% yield by the reaction of compound 3 with α, α'-bis (bromomethyl)-2, 2'-bipyridine in CH3CN at 70℃ for 24 h.
Reductive Cyclodimerization of Arylidenecyanoacetates Promoted by Sm/InCl3·4H2O System in Aqueous Media
Hua Yue WU , Jin Chang DING , Le Ping FANG , Jing GAO
2004, 15(2): 148-150
[Abstract](705) [FullText HTML] [PDF 1221KB](0)
Abstract:
Promoted by active indium produced in situ by Sm/InCl3·4H2O system, arylidenecyano-acetates undergo reductive cyclodimerization to afford cyclopentamine derivatives with high stereoselectivity under mild conditions in aqueous media.
Synthesis of PAMAM Dendrimers Bearing BINOL Derivative
Xu Dong LIU , Meng Xian DING , Lian Xun GAO
2004, 15(2): 151-154
[Abstract](717) [FullText HTML] [PDF 1181KB](1)
Abstract:
New functional dendrimers bearing 4, 8 and 16 axial chiral units on their surface were synthesized from achiral PAMAM dendrimers and axial chiral (R)-BINOL derivative.
Synthesis and Mesomorphic Properties of Novel γ-Substituted β-Diketonates
Jie HAN , Liang Fu ZHANG , Wen WAN
2004, 15(2): 155-158
[Abstract](582) [FullText HTML] [PDF 1436KB](0)
Abstract:
The synthesis and mesomorphic properties of two series of novel γ-substituted β-diketonates have been reported. All of the compounds 2, 4-dioxo-3-pentyl 4-[[4-(n-alkoxyl) cinnamoyl]oxy]cinnamatetes Ia-If (n=7-12) exhibit two monotropic phases(N and Sc) and have a wider mesophase range than the compounds 2, 4-dioxo-3-pentyl 4-[[4-(n-alkoxyl) benzoyl]oxy] cinnamatetes IIa-IIf (n=7-12), which display one monotropic nematic phase (n=7-10) or an enantiotropic nematic phase for n=11 or two enantiotropic phases (N and Sc) for n=12.
Photo-induced Coupling Reaction of 1, 1-Diphenyl-2, 2-dicyanoethylene with 10-Methyl-9, 10-dihydroacridine
Hong JIANG , You Cheng LIU , Guan Wu WANG , Shi Wei LUO , Quan Ming WANG , Thomas C. W. MAK
2004, 15(2): 159-162
[Abstract](470) [FullText HTML] [PDF 1586KB](0)
Abstract:
1, 1-Diphenyl-2, 2-dicyanoethylene reacts with 10-methyl-9, 10-dihydroacridine in deaerated acetonitrile under irradiation with λ>320 nm to give the coupling product 1, 1-diphenyl-1-(10'-methyl-9'-acridinyl)-2, 2-dicyanoethane, which has been characterized by X-ray crystallographic, MS and NMR analyses.
Synthesis of C-Nucleoside Analogues: 2-[2-(Hydroxymethyl)-1, 3-dioxolan-5-yl]1, 3-thiazole-4-carboxamide and 2-[2-(Mercaptometh-yl)-1, 3-dioxolan-5-yl]1, 3-thiazole-4-carboxamide
Dong Mei CAI , Min Jie LI , Da Liang LI , Tian Pa YOU
2004, 15(2): 163-166
[Abstract](747) [FullText HTML] [PDF 1486KB](3)
Abstract:
Novel C-nucleosides of tiazofurin analogue (2-[2-(hydroxymethyl)-1, 3-dioxolan-5-yl]1, 3-thiazole-4-carboxamide) and its thiol-substituted derivative (2-[2-(mercaptomethyl)-1, 3-dioxolan-5-yl]1, 3-thiazole-4-carboxamide) were synthesized from methyl acrylate through a multistep procedure. Their structures were confirmed by IR, 1HNMR, 13CNMR and elemental analysis.
New Chiral Pyridine Prolinol Derivatives and Preliminary Study on Asymmetric Catalytic Reaction
Xiao CHEN , Yong Xin ZHANG , Da Ming DU , Wen Ting HUA
2004, 15(2): 167-168
[Abstract](464) [FullText HTML] [PDF 786KB](1)
Abstract:
Two new chiral pyridine prolinol derivatives have been synthesized from N-alkylation of (S)-α, α-diphenyl-2-pyrrolidinemethanol with 2-bromomethylpyridine and 2, 6-dibromo-methyl-pyridine. The catalytic asymmetric borane reduction of prochiral ketones and the asymmetric addition of diethylzinc to benzaldehyde were investigated.
A New Synthetic Route to 12-Oxo-1, 15-pentadecanlactam
Jia Xing HUANG , Xiao Mei LIANG , Dao Quan WANG
2004, 15(2): 169-170
[Abstract](536) [FullText HTML] [PDF 634KB](0)
Abstract:
12-Oxo-1, 15-pentadecanlactam 7 was synthesized from cyclododecanone with a total yield of 36% in a seven-step reaction. The azide 5 to 12-nitro-1, 15-pentadecanlactam 6 is the key step featured by direct ring expansion.
The Synthesis of Glycosyl Phosphite-Pt(Ⅱ) Complexes
Ling Hua CAO , Hong Yun GAO , Chuan Jian ZHOU , Yu Ting LIU
2004, 15(2): 171-174
[Abstract](559) [FullText HTML] [PDF 1406KB](6)
Abstract:
Ethylene glycol phosphorochloridite 1 or catechol phosphorochloridite 2 reacted with isopropylidene derivatives of D-glucose, D-galactose, D-mannose and D-fructose, a series of glycosyl phosphites were obtained. These glycosyl phosphites form optically active complexes with simple Pt (Ⅱ) salts. Pt (Ⅱ) is coordinated to the phosphorus atom, most of the metal complexes are quite stable.
Regioselective Synthesis of Polymerizable Vinyl Guaifenesin Esters Catalyzed by an Alkaline Protease of Bacillus subtilis
Na WANG , Qi WU , Jian Ming XU , Xiu Ming JIANG , Xian Fu LIN
2004, 15(2): 175-178
[Abstract](703) [FullText HTML] [PDF 1332KB](0)
Abstract:
Three polymerizable vinyl guaifenesin esters with different acyl donor carbon chain lengths (C4, C6, C10) were regioselectivly synthesized by an alkaline protease from Bacillus subtilis in pyridine at 50℃ for 1, 3, 5 days respectively.
Synthesis of Substituted 3H-Indole-modified β-Cyclodextrin
Qi CHEN , Xing Hai SHEN , Hong Cheng GAO
2004, 15(2): 179-180
[Abstract](606) [FullText HTML] [PDF 768KB](0)
Abstract:
Substituted 3H-indole modified β-cyclodextrin (β-CD) was prepared by the reaction of 6-deoxy-6-[(2-aminoethyl)amino]-β-CD (CDen) with 2-[(p-amino)phenyl]-3, 3-dimethyl-5-car-boxyl-3H-indole (substituted 3H-indole) in the presence of dicyclohexylcarbodiimide (DCC) and 1-hydroxybenzotriazole (HOBt). The product has been characterized by means of elemental analysis, MS and 1H NMR.
Isolation of 2-Chloro-5-methylpyridine from its Isomer 2-Chloro-3-methylpyridine by Formation of its Copper(Ⅱ) Complex
Ri Cheng XUAN , Wei Xiao HU , Zhong Yu YANG , Ya Ping LU
2004, 15(2): 181-182
[Abstract](708) [FullText HTML] [PDF 701KB](4)
Abstract:
2-Chloro-5-methylpyridine can be effectively isolated from its isomer 2-chloro-3-methyl-pyridine in the form of Cu2+ complex. After hydrolyzing the complex, it can be obtained in more than 99.1% purity.
Supramolecular Architecture from the Self-assembly of One-dimensionalCoordination Polymers and Hydrogen Bonds
Chun Hua GE , Xiang Dong ZHANG , Wei GUAN , Qi Tao LIU , Zhan YU , Li Yan LIU
2004, 15(2): 183-186
[Abstract](656) [FullText HTML] [PDF 1338KB](0)
Abstract:
The novel one-dimensional coordination polymer {[Cu(L)2(H2O)]·2BF4·6H2O}[1, L=1, 2-bis(4-pyridinecarboxamido)ethane] was synthesized as single crystals and characterized by means of X-ray diffraction analysis, elemental analysis, IR spectroscopy and TG measurement. Structure 1 consists of looped chains. In addition, linked by hydrogen bonds, the one-dimensional chains were transformed into three-dimensional framework, which shows channels filled with anions and uncoordinated water molecules.
Structural Features of a Polysaccharide from Centella asiatica
Xue Song WANG , Jin You DUAN , Ji Nian FANG
2004, 15(2): 187-190
[Abstract](598) [FullText HTML] [PDF 1458KB](6)
Abstract:
A polysaccharide, isolated from Centella asiatica, was a complicated arabinogalactan (AG), which contained a little α-(1→4)-linked GalpA and α-(1→2)-linked Rhap residues. Based on composition and methylation analyses, partial acid hydrolysis, periodate oxidation, NMR, ESI-MS experiments, it was shown to have a backbone of β-(1→3)-linked D-Galp residues, with heavily branched side chains. Araf residues were linked to O-3 of (1→3, 6)-linked Galp residues.
A Styrylpyrone Dimer from the Bark of Goniothalamus leiocarpus
Qing MU , Yi Neng HE , Wei Dong TANG , Chao Ming LI , Li Guang LOU , Han Dong SUN , Bin XU , Guo Xun YANG , Chang Qi HU
2004, 15(2): 191-193
[Abstract](719) [FullText HTML] [PDF 1217KB](6)
Abstract:
A dimer of styrylpyrone derivative, leiocarpin E (1), was isolated from the bark of Goniothalamus leiocarpus. Its structures was elucidated by means of spectral and chemical methods. The cytotoxicity of leiocarpin E against HL-60 cells was tested.
A New Stigmasterol and a New Eremophilenolide from Ligularia dolichobotrys
Er Wei LI , Kun GAO , Zhong Jian JIA
2004, 15(2): 194-196
[Abstract](589) [FullText HTML] [PDF 1071KB](1)
Abstract:
A new stigmasterol 3β, 7α, 22-trihydoxystigmast-5-ene (1) and a new eremophilen-olide 8α-methoxy-6β-angeloyloxyeremophil-7(11)-en-8β, 12-olide-14-oic acid (2) were isolated from Ligularia dolichobotrys Diels. Their structures were deduced on the basis of spectral data.
Two New Sesquiterpenes from Euonymus nanoides
Zhen Ling LIU , Zhong Jian JIA , Xuan TIAN , Hong WANG
2004, 15(2): 197-199
[Abstract](694) [FullText HTML] [PDF 1162KB](0)
Abstract:
Two new dihydroagarofuran sesquiterpenes with a novel substitution pattern:1α-(α-methyl)-butanoyl-2α, 15-diacetoxy-4β-hydroxy-9β-(β-)furancarboxy-β-dihydroagarofuran (1) and 1α, 2α-di-(α-methyl)-butanoyl-4β-hydroxy-9β-(β-)furancarboxy-15-acetoxy-β-dihydro-agaro-furan (2) were isolated from Euonymus nanoides. Their structures were elucidated by means of 1H and 13C NMR spectroscopic studies, including 2D NMR technique.
Three New C21 Steroidal Glycosides from the Roots of Cynanchum komarovii Al.Iljinski
Li Qin WANG , Yue Mao SHEN , Yu Qing WEI , Xing XU , Jun ZHOU
2004, 15(2): 200-203
[Abstract](626) [FullText HTML] [PDF 1476KB](1)
Abstract:
Three new C21 steroidal glycosides named komaroside A, komaroside B, komaroside C were isolated from the ethanolic extract of the roots of Cynanchum komarovii Al.Iljinski (Asclepiadaceae), their structures were determined by physiochemical and spectroscopic analysis.
In-situ FTIR Spectroelectrochemical and Electrochemical Studies of Ferrocene and Derivatives at a Platinum Electrode
Peng DU , Bao Kang JIN , Jia Xiang YANG , Xiang Qin LIN
2004, 15(2): 204-207
[Abstract](710) [FullText HTML] [PDF 1450KB](3)
Abstract:
Redox mechanism of ferrocene, acetylferrocene, ferrocenyl cinnamenyl ketone at a platinum electrode was studied with cyclic voltammetry (CV) and in-situ Fourier transform infrared (FTIR) spectroelectrochemistry. The IR bands in the range of 2000-1000 cm-1 attributed to the stretching and ring vibrations of these materials show the main spectral changes in the processes.
A New Amperometric Glucose Biosensor with Naphthol Green B as Mediator
Qin ZHAO , Ruo YUAN , Chang Li MO , Ya Qin CHAI , Xia ZHONG
2004, 15(2): 208-211
[Abstract](1210) [FullText HTML] [PDF 1448KB](15)
Abstract:
Naphthol green B was used, for the first time, as a new mediator in an amperometric glucose biosensor. It is a good mediator, promoting electron transfer from glucose oxidase to graphite electrode. The biosensor shows high sensitivity to glucose at low potential with response time of 30 seconds. The linear range is from 1.5 to 18 μmol/L glucose with detection limit of 0.5 μmol/L glucose.
Electrochemical Detection of Alkaline Phosphatase in BALB/c Mouse Fetal Liver Stromal Cells with Capillary Electrophoresis
Xue Mei SUN , Dong LI , Zeng Liang BAI , Wen Rui JIN
2004, 15(2): 212-213
[Abstract](625) [FullText HTML] [PDF 678KB](0)
Abstract:
A method for determination of alkaline phosphatase (ALP) in BALB/c mouse fetal liver stromal cells has been described based on the catalytic reaction. After the cell extract is incubated with the substrate disodium phenyl phosphate, the reaction product phenol generated by ALP is determined by capillary electrophoresis with electrochemical detection.
Imaging of Activity of Horseradish Peroxidase at β-Cyclodextrin Polymer by Scanning Electrochemical Microscopy
Xiao Lei WANG , Yong Xiang SHI , Zeng Liang BAI , Wen Rui JIN
2004, 15(2): 214-215
[Abstract](562) [FullText HTML] [PDF 677KB](0)
Abstract:
The activity of horseradish peroxidase at β-cyclodextrin polymer was imaged by scanning electrochemical microscopy using 3, 3', 5, 5'-tetramethylbenzide and H2O2 as the substrates.
Synthesis and Crystal Structures of Novel Keggin and Dawson Polyoxometalates Containing Amantadine
Shu Xia LIU , Chun Mei WANG , Hong Ju ZHAI , De Hui LI , En Bo WANG
2004, 15(2): 216-219
[Abstract](630) [FullText HTML] [PDF 1574KB](1)
Abstract:
Two novel polyoxometalates containing pharmaceutical component amantadine, formulated with (C10H18N)5PMo12O40Cl2·5H2O (I) and (C10H18N)6As2Mo18O62·6CH3CN·6H2O(II) were first synthesized and characterized by IR, UV-Vis spectra and X-ray diffraction. Structural analyses of I and II suggested that polyanions in these compounds were reserved their Keggin or Dawson structures and were linked to amantadine through electrostatic interaction and hydrogen bonding.
Hydrothermal Synthesis and Structural Characterization of the Cage-based Arsenic-Vanadium Microporous Material: [As2V8IVV2VO26]·8H2O
Shou Tian ZHENG , Yan Qiong SUN , Guo Yu YANG
2004, 15(2): 220-223
[Abstract](436) [FullText HTML] [PDF 1552KB](0)
Abstract:
The complex of[As2V8IVV2VO26]·8H2O 1 has been hydrothermally synthesized and characterized by IR, elemental analysis, EPR, TGA and single crystal X-ray diffraction analysis. The structure features of 1 are described.
The Isoelectric Point and the Points of Zero Charge of Fe-Al-Mg Hydrotalcite-like Compounds
Dong Xiang LI , Wan Guo HOU , Shu Ping LI , Ming Tu HAO , Gao Yong ZHANG
2004, 15(2): 224-227
[Abstract](641) [FullText HTML] [PDF 1349KB](12)
Abstract:
The relation of the isoelectric point (IEP) and the point of zero net charge (PZNC) of the hydrotalcite-like compounds was discussed. It was found that the IEP does not equal to the PZNC and the IEP is higher than the PZNC. The structural positive charges existing in the HTlc, which cause the difference between the IEP and the PZNC. The effects of the structural positive charges of the HTlc on its IEP and PZNC are the same as the specific adsorption of metal cations.
Fabrication of BaTiO3 Inverse Opal Photonic Crystal
An XIANG , Jian Ping GAO , Hong Kui CHEN , Jiu Gao YU , Rui Xian LIU
2004, 15(2): 228-230
[Abstract](637) [FullText HTML] [PDF 1400KB](4)
Abstract:
The colloidal crystal template or opal with a closed-packed face centered cubic (fcc) lattice, was prepared from monodisperse polystyrene (PS) spheres by gravity sedimentation. The template was used for the generation of photonic crystal. The template provided void space for infiltration of liquid precursor composed of titanium butyloxide, barium acetate, ethanol, and acetic acid. The opal composite was hydrolyzed, dried, sintered by heating for completely removing PS spheres to form BaTiO3 photonic crystals with inverse opal structure. The PS spheres were replaced by air spheres, which interconnected each other through the windows on the BaTiO3 wall. So both the BaTiO3 wall and air void constitute continuous phases.
Preparation of Carbon Nanotubes with High Yield and Narrow Diameter Distribution from C2H2 over LaCu0.2Ni0.8Ox
Chang Xing TANG , Mei Zhen QU , Bo Lan ZHANG , Zuo Long YU
2004, 15(2): 231-233
[Abstract](581) [FullText HTML] [PDF 1250KB](0)
Abstract:
Carbon nanotubes (CNTs) were prepared by decomposition of C2H2 over newly developed LaCu0.2Ni0.8Ox in the temperature range from 600 to 850℃. The effect of the reaction temperature on the yield of CNTs was investigated in detail. At 680℃, the yield of CNTs reaches 17 g/g.catal. or so. The morphology of CNTs was examined by TEM. The diameter of CNTs rangs from 9 nm to 14 nm.
Synthesis and Characterization of a Novel Polymer Electrolyte for Lithium-ion Battery
Yan Ping Liang , Hong Zhu MA , Bo WANG
2004, 15(2): 234-237
[Abstract](456) [FullText HTML] [PDF 1262KB](5)
Abstract:
A novel polymer electrolyte with the formula of Li2B4O7-PVA for lithium-ion battery was synthesized and its ion conductivity and mechanical properties were also tested. It is found that the conductivity of the prepared polymer electrolytes is higher than that of LiClO4/PEO or LiClO4/EC-DMC by two or three orders in magnitude and a large delocalized bond formed in Li2B4O7-PVA lead to transportation of Li ion easier, this electrolyte possesses high thermo-stability and can be used under 200℃.
Synthesis of Barium Lithium Fluoride Nanocrystals Using Reverse Micelles as Microemulsion
Rui Nian HUA , De Min XIE , Chun Shan SHI
2004, 15(2): 238-241
[Abstract](548) [FullText HTML] [PDF 1680KB](0)
Abstract:
Barium lithium fluoride nanocrystals were synthesized in cetyltrimethylammonium bromide (CTAB)/2-octanol/water microemulsion systems. The impurity peaks in XRD patterns were not determined. The result of SEM confirmed that the average sizes and shape of the BaLiF3 nanocrystals. The formation of BaLiF3 and particles size were strongly affected by water content. With increasing water content and reaction times, the size of the particle increases.Meanwhile, the solvent was also found to play a key role in the synthesis of the BaLiF3nanocrystals.
The Surface Imprinted Polystyrene Beads Prepared via Emulsion Templates
Guo Xiang CHENG , Guang Ling PEI , Ling Gang ZENG , Li Yong ZHANG , Chao LIU
2004, 15(2): 242-245
[Abstract](676) [FullText HTML] [PDF 1609KB](0)
Abstract:
In this paper, the surface imprinted cross-linked polystyrene beads were prepared via suspension polymerization with styrene (St), divinylbezene (DVB), polyvinyl alcohol (PVA1788), the mixture of Span 85 and xylene or the mixture of Span 85 and paraffin as monomer, cross-linking agent, dispersion stabilizer and templates, respectively. The results indicate that there are dense cavities on the surface of beads, and the diameter and density of cavity are related with the composition and amount of emulsion template. The forming mechanism of cavity from thermodynamics and dynamics was proposed.
Theoretical Studies on Stabilities of C26BN Isomers
Huo Yu RAO , Zhang Gao LE
2004, 15(2): 246-249
[Abstract](638) [FullText HTML] [PDF 1315KB](0)
Abstract:
The possible stable structures of substituted fullerene C26BN formed on the initial C28 cage with Td symmetry have been systematically studied on UHF/3-21g level with constrained symmetry(Cs or C1), the charge and multiplicity of all the isomers are zero and five, respectively. The geometry optimization and the vibrational frequencies analysis were performed on the same level with constrained symmetry(Cs or C1). The results show that the most stable isomer of C26BN is formed by boron and nitrogen atoms doping at 5, 2-sites.
Three Novel Isomers of FCH2CP System
Ming Xia LI , Hai Tao YU , Hong Gang FU , Ze Sheng LI , Jia Zhong SUN
2004, 15(2): 250-252
[Abstract](521) [FullText HTML] [PDF 1267KB](0)
Abstract:
Three new isomers of FCH2CP system, F(H)CCPH (1), F-cCPC-H(H) (2) and F-cCC(H)P-H (3), are predicted by means of B3LYP and CCSD(T) (single-point) methods with 6-311++G(d, p) and 6-311++G(2df, 2p) basis sets, respectively. The three calculated isomers can isomerize into thermodynamically the most stable species F-cPC(H)C-H, which has been suggested in previous theoretical studies, with relatively higher reaction barriers. In view of their higher thermodynamic and kinetic stability, we believe that the three species can be detected in future experiments.
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