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2002 Volume 13 Issue 8
2002, 13(8): 699-700
Abstract:
This letter reports the synthesis of Schiff base calix[4]arene crowns containing m-xylylene phenol subunit, in which calix[4]arene Schiff base crowns 2a, 2b and 2c were formed by 1:1 condensation of calix[4]arene diamine 1 with dialdehydes (2, 6-diformyl-4-chlorophenol 3a, 2, 6-diformyl-4-methylphenol 3b, 2, 6-diformyl-4-tert-butylphenol 3c) under high dilute condition in refluxing anhydrous ethanol in 65-70% yield.
This letter reports the synthesis of Schiff base calix[4]arene crowns containing m-xylylene phenol subunit, in which calix[4]arene Schiff base crowns 2a, 2b and 2c were formed by 1:1 condensation of calix[4]arene diamine 1 with dialdehydes (2, 6-diformyl-4-chlorophenol 3a, 2, 6-diformyl-4-methylphenol 3b, 2, 6-diformyl-4-tert-butylphenol 3c) under high dilute condition in refluxing anhydrous ethanol in 65-70% yield.
2002, 13(8): 701-704
Abstract:
The mechanism of the formation of a key tricyclic lactam intermediate 3 was studied. It was found that the E-form compound 3 was transformed from the Z-form compound 4. The formation of 4 was a kinetically controlled process while the formation of 3 was a thermodynamically favorable one. A possible mechanism was given in this paper.
The mechanism of the formation of a key tricyclic lactam intermediate 3 was studied. It was found that the E-form compound 3 was transformed from the Z-form compound 4. The formation of 4 was a kinetically controlled process while the formation of 3 was a thermodynamically favorable one. A possible mechanism was given in this paper.
2002, 13(8): 705-707
Abstract:
A soluble polymer-supported synthesis of indoles via palladium-mediated hetero-annulation of terminal alkynes with o-iodoanilines has been described. The protocol provides a useful tool for constructing combinatorial indole libraries.
A soluble polymer-supported synthesis of indoles via palladium-mediated hetero-annulation of terminal alkynes with o-iodoanilines has been described. The protocol provides a useful tool for constructing combinatorial indole libraries.
2002, 13(8): 708-710
Abstract:
A 2α-phenylthio ether analog 1c of docetaxel was synthesized for the first time from 10-deacetylbaccatin Ⅲ 3 via double inversion of C-2 configuration. This compound showed very weak cytotoxicity toward several tumor cell lines.
A 2α-phenylthio ether analog 1c of docetaxel was synthesized for the first time from 10-deacetylbaccatin Ⅲ 3 via double inversion of C-2 configuration. This compound showed very weak cytotoxicity toward several tumor cell lines.
2002, 13(8): 711-713
Abstract:
In this paper, methane coupling at ambient temperature, under atmospheric pressure and in the presence of hydrogen was firstly investigated by using pulse corona plasma and Pt/γ-Al2O3 catalyst. Experimental results showed that Pt/γ-Al2O3 catalyst has catalytic activity for methane coupling to C2H4. Over sixty percent of outcomes of C2 hydrocarbons were detected to be ethylene.
In this paper, methane coupling at ambient temperature, under atmospheric pressure and in the presence of hydrogen was firstly investigated by using pulse corona plasma and Pt/γ-Al2O3 catalyst. Experimental results showed that Pt/γ-Al2O3 catalyst has catalytic activity for methane coupling to C2H4. Over sixty percent of outcomes of C2 hydrocarbons were detected to be ethylene.
2002, 13(8): 714-716
Abstract:
(±)-Inophyllum B has been synthesized for the first time by a five-step approach from phloroglucinol, including the Pechmann reaction, Friedel-Crafts acylation, cyclization, chromenylation and Luche reduction
(±)-Inophyllum B has been synthesized for the first time by a five-step approach from phloroglucinol, including the Pechmann reaction, Friedel-Crafts acylation, cyclization, chromenylation and Luche reduction
2002, 13(8): 717-720
Abstract:
The 1-aryloxyacetyl-4-(4'-nitrophenyloxyacetyl)-thiosemicarbazides (3a-h) are synthe-sized via reaction of 4-nitrophenyloxyacetyl chloride with ammonium thiocyanate and aryloxyacetic hydrazides (2a-h) under phase transfer catalysis and microwave irradiation in excellent yield.
The 1-aryloxyacetyl-4-(4'-nitrophenyloxyacetyl)-thiosemicarbazides (3a-h) are synthe-sized via reaction of 4-nitrophenyloxyacetyl chloride with ammonium thiocyanate and aryloxyacetic hydrazides (2a-h) under phase transfer catalysis and microwave irradiation in excellent yield.
2002, 13(8): 721-724
Abstract:
Enantiomerically pure α-substituted β-amino esters were prepared from natural L-α-amino acids through Arndt-Eistert homologation and diastereoselective α-alkylation.
Enantiomerically pure α-substituted β-amino esters were prepared from natural L-α-amino acids through Arndt-Eistert homologation and diastereoselective α-alkylation.
2002, 13(8): 725-728
Abstract:
A new ET based cation radical salt, α'-(ET)2C6H4(SO3)2 (ET=bis(ethylenedithio) tetrathiafulvalene) has been synthesized by oxidative electro-crystallization and the crystal structure determined to be in monoclinic system, P2/n space group. Its resistivity-temperature curve shows a semi-conductive behavior with a discontinuation at about 150K.
A new ET based cation radical salt, α'-(ET)2C6H4(SO3)2 (ET=bis(ethylenedithio) tetrathiafulvalene) has been synthesized by oxidative electro-crystallization and the crystal structure determined to be in monoclinic system, P2/n space group. Its resistivity-temperature curve shows a semi-conductive behavior with a discontinuation at about 150K.
2002, 13(8): 729-730
Abstract:
A facile synthesis of 3,5-diaryl 1,2,4-selenadiazoles was provided by treatment of aryl selenoamides with p-methylphenyl sulfonyl chloride in chloroform.
A facile synthesis of 3,5-diaryl 1,2,4-selenadiazoles was provided by treatment of aryl selenoamides with p-methylphenyl sulfonyl chloride in chloroform.
2002, 13(8): 731-733
Abstract:
A new 10-hydroxyl anthrone glycoside, 1, 8, 10-trihydroxyl-1-O-β-D-glucopyrano-syl-3-methyl-10-C (S)-β-D-glucopyranosyl-anthrone-9 1 was isolated from the stem of Cassia siamea Lam. The structure was elucidated by spectral evidences, especially by 2 D techniques.
A new 10-hydroxyl anthrone glycoside, 1, 8, 10-trihydroxyl-1-O-β-D-glucopyrano-syl-3-methyl-10-C (S)-β-D-glucopyranosyl-anthrone-9 1 was isolated from the stem of Cassia siamea Lam. The structure was elucidated by spectral evidences, especially by 2 D techniques.
2002, 13(8): 734-735
Abstract:
a new highly oxygenated eremophilenolide was isolated from Ligulariopsis shichuana. Its structure was elucidated by NMR spectroscopic and X-ray diffraction methods.
a new highly oxygenated eremophilenolide was isolated from Ligulariopsis shichuana. Its structure was elucidated by NMR spectroscopic and X-ray diffraction methods.
2002, 13(8): 736-737
Abstract:
A new guaianolide, notoserolide E, along with nine known compounds was isolated from the Chinese endemic plant of Notoseris henryi (Dunn) Shih and its structure was elucidated by means of spectroscopic evidence.
A new guaianolide, notoserolide E, along with nine known compounds was isolated from the Chinese endemic plant of Notoseris henryi (Dunn) Shih and its structure was elucidated by means of spectroscopic evidence.
2002, 13(8): 738-739
Abstract:
A new chromone derivative, 3-[1-(2,4,6-trihydroxyphenyl) 3-di-(4-hydroxyphenyl) 1-propanone-2-yl] 5,7-dihydroxy-8-di(4-hydroxyphenyl)methyl-4H-1-benzopyran-4-one, named as isomohsenone was isolated from the roots of Stellera chamaejasme L. together with known chamaechromone. Its structure was determined by the analysis of MS and NMR data, especially 2D NMR spectra.
A new chromone derivative, 3-[1-(2,4,6-trihydroxyphenyl) 3-di-(4-hydroxyphenyl) 1-propanone-2-yl] 5,7-dihydroxy-8-di(4-hydroxyphenyl)methyl-4H-1-benzopyran-4-one, named as isomohsenone was isolated from the roots of Stellera chamaejasme L. together with known chamaechromone. Its structure was determined by the analysis of MS and NMR data, especially 2D NMR spectra.
2002, 13(8): 740-743
Abstract:
Two new diterpenoids, forskolin G and H were isolated from the chloroform extract of the roots of Coleus forskohlii, and based on spectroscopic data, their structures were identified as 1α-hydroxy-6β,7β-diacetoxy-8,13-epoxylabd-14-ene-11-one (1), and 1α,6β-diacetoxy-8,13-epoxylabd-14-ene-11-one (2), respectively.
Two new diterpenoids, forskolin G and H were isolated from the chloroform extract of the roots of Coleus forskohlii, and based on spectroscopic data, their structures were identified as 1α-hydroxy-6β,7β-diacetoxy-8,13-epoxylabd-14-ene-11-one (1), and 1α,6β-diacetoxy-8,13-epoxylabd-14-ene-11-one (2), respectively.
2002, 13(8): 744-747
Abstract:
:Two novel diterpenes, Euphorprolitherin A (1) and Euphorprolitherin B (2), were isolated from the roots of Euphorbia prolifera. Their structures were elucidated on the basis of spectroscopic methods.
:Two novel diterpenes, Euphorprolitherin A (1) and Euphorprolitherin B (2), were isolated from the roots of Euphorbia prolifera. Their structures were elucidated on the basis of spectroscopic methods.
2002, 13(8): 748-751
Abstract:
Two new chromone glycosides, 5-hydroxy-2,6,8-trimethylchromon-7-O-β-D-gluco-pyranoside, named uncinoside A; 5-acetoxy-2,6,8-trimethylchromone-7-O-β-D-glucopyranoside, named uncinoside B, and a known chromone compound named 8-methyl eugenitol were isolated from Selaginella uncinata. Their structures were elucidated by spectra analysis of FAB-MS, 1D NMR and 2D NMR including 1H NMR, 13C NMR, HMQC, HMBC and single-crystal X-ray diffraction techniques.
Two new chromone glycosides, 5-hydroxy-2,6,8-trimethylchromon-7-O-β-D-gluco-pyranoside, named uncinoside A; 5-acetoxy-2,6,8-trimethylchromone-7-O-β-D-glucopyranoside, named uncinoside B, and a known chromone compound named 8-methyl eugenitol were isolated from Selaginella uncinata. Their structures were elucidated by spectra analysis of FAB-MS, 1D NMR and 2D NMR including 1H NMR, 13C NMR, HMQC, HMBC and single-crystal X-ray diffraction techniques.
2002, 13(8): 752-753
Abstract:
A new sesquiterpene:11,12,13-trihydroxy-4(15),7(8)-eudesmdien-9-one was isolated from Saussurea parviflora. The structure was elucidated on the basis of spectral evidence.
A new sesquiterpene:11,12,13-trihydroxy-4(15),7(8)-eudesmdien-9-one was isolated from Saussurea parviflora. The structure was elucidated on the basis of spectral evidence.
2002, 13(8): 754-757
Abstract:
From Senecio tsoongianus, two pairs of enantiomeric isomers, tsoongianolides A (1) and B (2), tsoongianolides C (3) and D (4) were isolated. Their structures were elucidated by 1D and 2D-NMR techniques and X-ray diffractions. The cytotoxicity to KB cell of 1 and 2 is also reported.
From Senecio tsoongianus, two pairs of enantiomeric isomers, tsoongianolides A (1) and B (2), tsoongianolides C (3) and D (4) were isolated. Their structures were elucidated by 1D and 2D-NMR techniques and X-ray diffractions. The cytotoxicity to KB cell of 1 and 2 is also reported.
2002, 13(8): 758-760
Abstract:
A sensitive analytical method to identify and determine aconitine and its metabolites in rabbit urine was developed by liquid chromatography-electrospray ionization mass spectometry (LC/ESI-MSn).In this method,aconitine and its four metabolites in rabbit urine were isolated and deduced as 16-O-demethylaconine (M1),benzoylaconine(M2),16-O-demethylbenzoylaconine (M3)and aconie(M4).M1 and M3 are new metabolites of aconitine and M2 and M4 are first identified in urine.
A sensitive analytical method to identify and determine aconitine and its metabolites in rabbit urine was developed by liquid chromatography-electrospray ionization mass spectometry (LC/ESI-MSn).In this method,aconitine and its four metabolites in rabbit urine were isolated and deduced as 16-O-demethylaconine (M1),benzoylaconine(M2),16-O-demethylbenzoylaconine (M3)and aconie(M4).M1 and M3 are new metabolites of aconitine and M2 and M4 are first identified in urine.
2002, 13(8): 761-764
Abstract:
Discharge performance of K2FeO4 electrode under different conditions was studied by the constant electric current discharge method. The electrochemical characteristics of K2FeO4 electrode were investigated for the first time by means of cyclic voltammetry. The results show that the K2FeO4 electrode made at moderate pressure (20 MPa) and discharged at lower current has better discharge performance. It is also found that K2FeO4 electrode is significantly rechargeable.
Discharge performance of K2FeO4 electrode under different conditions was studied by the constant electric current discharge method. The electrochemical characteristics of K2FeO4 electrode were investigated for the first time by means of cyclic voltammetry. The results show that the K2FeO4 electrode made at moderate pressure (20 MPa) and discharged at lower current has better discharge performance. It is also found that K2FeO4 electrode is significantly rechargeable.
2002, 13(8): 765-768
Abstract:
A novel nano-SnO2/graphite electrode has been prepared via polishing procedure to produce active and stable surface. The modified electrode resolves the overlapping voltammetric response of dopamine and ascorbic acid into two well-defined peaks by 230 mV. The mechanism of discrimination of dopamine from ascorbic acid is discussed. Dopamine and ascorbic acid can be determined simultaneously with the modified electrode. The electrode shows good sensitivity, selectivity and stability.
A novel nano-SnO2/graphite electrode has been prepared via polishing procedure to produce active and stable surface. The modified electrode resolves the overlapping voltammetric response of dopamine and ascorbic acid into two well-defined peaks by 230 mV. The mechanism of discrimination of dopamine from ascorbic acid is discussed. Dopamine and ascorbic acid can be determined simultaneously with the modified electrode. The electrode shows good sensitivity, selectivity and stability.
2002, 13(8): 769-772
Abstract:
Stable s-butyl n-heptafluorobutyryl nitroxide 3 has been generated in an electron-transfer reaction in F113 (CFCl2CF2Cl) solution at r.t. The aN values for 3 in 11 aprotic solvents show a linear correlation with cybotactic solvent parameters ET and Z. The physical significance for slopes, slope×ET or slope×Z, and the extrapolated intercepts on the aN axis are well established. The plots of aN versus noncybotactic solvent parameters, such as dipolar moment and dielectric constant, are badly behaved.
Stable s-butyl n-heptafluorobutyryl nitroxide 3 has been generated in an electron-transfer reaction in F113 (CFCl2CF2Cl) solution at r.t. The aN values for 3 in 11 aprotic solvents show a linear correlation with cybotactic solvent parameters ET and Z. The physical significance for slopes, slope×ET or slope×Z, and the extrapolated intercepts on the aN axis are well established. The plots of aN versus noncybotactic solvent parameters, such as dipolar moment and dielectric constant, are badly behaved.
2002, 13(8): 773-776
Abstract:
Gt factor is a low-molecular-weight peptide isolated from the extracellular culture of wood-degrading fungus Gloeophyllum trabeum. It is capable of enhancing degradation of cellulose. Its action mechanism was investigated and it was found that Gt factor could reduce Fe3+ to Fe2+. Electron paramagnetic resonance (EPR) spectroscopy revealed in the presence of O2, Gt factor could drive the formation of H2O2 via a superoxide anion O2.- intermediate and mediate the generation of hydroxyl radical HO· in a Fenton-type reaction. All these provided evidence for the formation of HO· in some wood-degrading fungi.
Gt factor is a low-molecular-weight peptide isolated from the extracellular culture of wood-degrading fungus Gloeophyllum trabeum. It is capable of enhancing degradation of cellulose. Its action mechanism was investigated and it was found that Gt factor could reduce Fe3+ to Fe2+. Electron paramagnetic resonance (EPR) spectroscopy revealed in the presence of O2, Gt factor could drive the formation of H2O2 via a superoxide anion O2.- intermediate and mediate the generation of hydroxyl radical HO· in a Fenton-type reaction. All these provided evidence for the formation of HO· in some wood-degrading fungi.
2002, 13(8): 777-780
Abstract:
This communication reports the reports the synthesis, crystal structure and the fluorescent property of cryptates[EuML(DMF)](ClO4)2 (M=Cd,Ni).
This communication reports the reports the synthesis, crystal structure and the fluorescent property of cryptates[EuML(DMF)](ClO4)2 (M=Cd,Ni).
2002, 13(8): 781-782
Abstract:
The particles of ferric aluminum magnesium hydrotalcite-like compounds (Fe-Al-Mg_HTlc) were synthesized by co-precipitation method. It was found that when n(Fe)/n(Al+Mg+Fe)<0.30 and n(Al)/n(Al+Mg+Fe)<0.30, pure HTlc can be formed; when the molar ratio of Al/(Fe+Al+Mg)>0.30, Al(OH)3 will emerge; when the molar ratio of Fe/(Fe+Al+Mg)>0.30, the amorphous composition will appear. Hence Fe3+ and Al3+ have no concentration superposition effect on the crystal structure of the samples.
The particles of ferric aluminum magnesium hydrotalcite-like compounds (Fe-Al-Mg_HTlc) were synthesized by co-precipitation method. It was found that when n(Fe)/n(Al+Mg+Fe)<0.30 and n(Al)/n(Al+Mg+Fe)<0.30, pure HTlc can be formed; when the molar ratio of Al/(Fe+Al+Mg)>0.30, Al(OH)3 will emerge; when the molar ratio of Fe/(Fe+Al+Mg)>0.30, the amorphous composition will appear. Hence Fe3+ and Al3+ have no concentration superposition effect on the crystal structure of the samples.
2002, 13(8): 783-786
Abstract:
The Zn-Cu(Ⅰ)/HMCM-41 catalysts were successfully prepared in laboratory scale by solid-state ion exchange with CuCl salt, together with introduction of Zn to improve the dispersion degree of the active component Cu(Ⅰ) on the surface. With increase of the amounts of Zn and CuCl from 0% to 9.0% and 25.0% respectively, CO adsorption the amounts of increased from 10.6 μmol/g to 183.0 μmol/g correspondingly. The in situ FT-IR spectra for CO adsorption demonstrated that there existed two dynamic equilibriums between surface carbonyl complexes:Cu(CO)3⇔Cu(CO)2++CO and Cu(CO)2+⇔Cu(CO)++CO. The equilibriums can be shifted reversibly by changing the temperature and pressure. Due to the modified MCM-41 mesoporous materials possess both of the acidic and metallic carbonyl centers, this kind of material can be developed into mesoporous bifunctional catalysts for carbonylation reactions, in which larger molecules are involved.
The Zn-Cu(Ⅰ)/HMCM-41 catalysts were successfully prepared in laboratory scale by solid-state ion exchange with CuCl salt, together with introduction of Zn to improve the dispersion degree of the active component Cu(Ⅰ) on the surface. With increase of the amounts of Zn and CuCl from 0% to 9.0% and 25.0% respectively, CO adsorption the amounts of increased from 10.6 μmol/g to 183.0 μmol/g correspondingly. The in situ FT-IR spectra for CO adsorption demonstrated that there existed two dynamic equilibriums between surface carbonyl complexes:Cu(CO)3⇔Cu(CO)2++CO and Cu(CO)2+⇔Cu(CO)++CO. The equilibriums can be shifted reversibly by changing the temperature and pressure. Due to the modified MCM-41 mesoporous materials possess both of the acidic and metallic carbonyl centers, this kind of material can be developed into mesoporous bifunctional catalysts for carbonylation reactions, in which larger molecules are involved.
2002, 13(8): 787-790
Abstract:
The cheap commercial activated carbon (AC) was improved through the secondary activation under steam in the presence of FeCl2 catalyst in the temperature range of 800-950℃ and its application in electric double layer capacitors (EDLCs) with organic electrolyte was studied. The re-activation of AC results in the increases in both specific capacitance and high rate capability of EDLCs. For AC treated under optimized conditions, its discharge specific capacitance increases up to 55.65 F/g, an increase of about 33% as compared to the original AC, and the high rate capability was increased significantly. The good performances of EDLC with improved AC were correlated to the increasing mesoporous ratio.
The cheap commercial activated carbon (AC) was improved through the secondary activation under steam in the presence of FeCl2 catalyst in the temperature range of 800-950℃ and its application in electric double layer capacitors (EDLCs) with organic electrolyte was studied. The re-activation of AC results in the increases in both specific capacitance and high rate capability of EDLCs. For AC treated under optimized conditions, its discharge specific capacitance increases up to 55.65 F/g, an increase of about 33% as compared to the original AC, and the high rate capability was increased significantly. The good performances of EDLC with improved AC were correlated to the increasing mesoporous ratio.
2002, 13(8): 791-794
Abstract:
A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression, a 4-variable quantitative structure(retention relationship (QSRR) with the correlation coefficient of estimations (r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of predictions (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76, respectively.
A molecular electronegativity distance vector based on 13 atomic types (MEDV-13) is used to describe the structures of 62 polychlorinated naphthalene (PCN) congeners and related to the gas chromatographic relative retention indices (RIs) of PCNs. Using multiple linear regression, a 4-variable quantitative structure(retention relationship (QSRR) with the correlation coefficient of estimations (r) being 0.9912 and the root mean square error of estimations (RMSEE) being 31.4 and the correlation coefficient of predictions (q) and the root mean square error of predictions (RMSEP) in the leave-one-out procedure are 0.9898 and 33.76, respectively.
2002, 13(8): 795-798
Abstract:
Mercaptopropyltrimethoxysilane (MPTS) bearing mercapto groups was used to form self-assembly monolayers (SAMs) on glass substrates by solution extraction. SEM, XRD and rubbing test analysis illustrated that the Ag film on the SAMs-modified glass was more durable than that on the commonly-modified glass and that the crystallinity of Ag film on the SAMs-modified glass was identical with those of the Ag film on the commonly-modified glass and pure Ag.
Mercaptopropyltrimethoxysilane (MPTS) bearing mercapto groups was used to form self-assembly monolayers (SAMs) on glass substrates by solution extraction. SEM, XRD and rubbing test analysis illustrated that the Ag film on the SAMs-modified glass was more durable than that on the commonly-modified glass and that the crystallinity of Ag film on the SAMs-modified glass was identical with those of the Ag film on the commonly-modified glass and pure Ag.
2002, 13(8): 799-800
Abstract:
Carbon nanotubes used for constructing biosensor was described for the first time. Single-wall carbon nanotubes (SWNTs) functionalized with carboxylic acid groups were used to immobilize glucose oxidase forming a glucose biosensor. The biosensor response can be determined by amperometric method at a low applied potential (0.40 V).
Carbon nanotubes used for constructing biosensor was described for the first time. Single-wall carbon nanotubes (SWNTs) functionalized with carboxylic acid groups were used to immobilize glucose oxidase forming a glucose biosensor. The biosensor response can be determined by amperometric method at a low applied potential (0.40 V).
2002, 13(8): 801-804
Abstract:
Layered γ-Zirconium phosphate (γ-ZrP) preintercalated with butylamine, tetra (n-butylammonium) hydroxide, dimethylamine respectively, or only ultrasonificated, for preparation of immobilized hemoglobin were investigated in this report.
Layered γ-Zirconium phosphate (γ-ZrP) preintercalated with butylamine, tetra (n-butylammonium) hydroxide, dimethylamine respectively, or only ultrasonificated, for preparation of immobilized hemoglobin were investigated in this report.
2002, 13(8): 805-808
Abstract:
The potential energy surface for the CH3S+NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction:CH3S+NO2 firstly produce intermediate CH3SONO, then break up into CH3SO+NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.
The potential energy surface for the CH3S+NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction:CH3S+NO2 firstly produce intermediate CH3SONO, then break up into CH3SO+NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.
