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On the Reaction Mechanism of Br_(2) with OCS

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Chinese Chemical Letters 2005年第4期16卷 565-568页

作者： haitaoyu HuaZHONG MingXiaLI HongGangFU JiaZhongSUN SchoolofChemistryandMaterialsScience HeilongjiangUniversityHarbin150080 SchoolofChemistryandMaterialsScience HeilongjiangUniversityHarbin150080／／StateKeyLaboratoryofTheoreticalandComputationalChermstryInstituteofTheoreticalChemistryJilinUniversityChangchun130023

The reaction mechanism of photochemical reaction between Br2 (1Σ ) and OCS (1Σ ) is predicted by means of theoretical methods. The calculated results indicate that the direct addition of Br2 to the CS bond of OCS molecule is more favorable in energy than the direct addition of Br2 to the CO bond. Furthermore, the intermediate isomer syn-BrC(O)SBr is more stable thermodynamically and kinetically than anti-BrC(O)SBr. The original resultant anti-BrC(O)SBr formed in the most favorable reaction channel can easily isomerize into the final product syn-BrC(O)SBr with only 31.72 kJ/mol reaction barrier height. The suggested mechanism is in good agreement with previous experimental study.

关键词： Reaction mechanism reaction of Br2 with OCS CCSD(T) method.

Three Novel Isomers of FCH_2CP System

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Chinese Chemical Letters 2004年第2期15卷 250-252页

作者： MingXiaLI haitaoyu HongGangFU ZeShengLI JiaZhongSUN CollegeofChemistryandChemicalEngineering HeilongiangUniversityHarbin150080 StateKeyLaboratoryofTheoreticalandComputationalChemistry InstituteofTheoreticalChemistryJilinUniversityChangchun130023

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.

关键词： FCH2CP system stability isomer.

Two Novel Isomers of HPS3 System

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Chinese Chemical Letters 2003年第8期14卷 860-862页

作者： haitaoyu MingXiaLI YuJuanCHI FuLongYUANG HongGangFU JiaZhongSUN CollegeofChemistryandChemicalEngineering HeilongjiangUniversityHarbin150080 CollegeofChemistryandChemicalEngineering HeilongjiangUniversityHarbin150080；StateKeyLaboratoryofTheoreticalandComputationalChemistryInstituteofTheoreticalChemistryJilinUniversityChangchun130023

Two new isomers of HPS3 system, HP(S)S2 and HSSPS, are predicted by means of B3LYP method with 6-311++G(3df,3pd) basis set. The two isomers can isomerize into thermodynamically the most stable species HSPS2, which have been experimentally identified, with relatively higher reaction barriers. In view of their higher thermodynamical and kinetic stability and the experimental observation for HP(O)O2 and HOOPO in previous study, we can reasonably believe that the two species can be spectrosymmetrically characterized in future experiments.

关键词： HPS3 system stability isomer isomerization.

Synthesis of Ethyl β-Arylaminocrotonates Catalyzed by Inorganic Solid Support Under Microwave Irradiation

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Chinese Chemical Letters 2004年第2期15卷 127-130页

作者： ZhiYiSONG DongRenBAI haitaoyu LiLiXU WanXuanZHANG JiBenMENG TemoMATSUURA DepartmentofChemistry NankaiUniversityTianjin300071 Emeritusprofessor，KyotoUniversity 21-26Kawashima-GondenchoKyoto615-8159Japan

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 -arylaminocrotonates.

关键词： Arylaminocrotonates microwave irradiation solid support. .