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Theoretical Study of Kinetics and Thermodynamics of Hetero Diels-Alder Reaction of Thiazole and Isothiazol with Thiophene-2,5-dione

Theoretical Study of Kinetics and Thermodynamics of Hetero Diels-Alder Reaction of Thiazole and Isothiazol with Thiophene-2,5-dione
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摘要 DFT methods have been used to study the hetero Diels-Alder reaction of thiazole and isothiazole with thiophen-2,5-dione.The thermodynamic and kinetic parameters were calculated.The relative stabilities of the transition structures corresponding to the endo/exo stereoisomers have been rationalized on the basis of the secondary molecular orbital interactions.NBO analysis was carried out to calculate the synchronicity index.It was shown that all reactions are synchronous.A HOMO-LUMO energy gap shows both reactions are normal electron demand. DFT methods have been used to study the hetero Diels-Alder reaction of thiazole and isothiazole with thiophen-2,5-dione.The thermodynamic and kinetic parameters were calculated.The relative stabilities of the transition structures corresponding to the endo/exo stereoisomers have been rationalized on the basis of the secondary molecular orbital interactions.NBO analysis was carried out to calculate the synchronicity index.It was shown that all reactions are synchronous.A HOMO-LUMO energy gap shows both reactions are normal electron demand.
作者 Saeed Reza Emamian Jamileh Nabavi Fatemeh Shams Ehsan Zahedi
机构地区 Chemistry Department
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第10期1375-1380,共6页 结构化学（英文）
关键词 DIELS-ALDER DFT KINETICS THIAZOLE ISOTHIAZOLE HOMO-LUMO gap Diels-Alder DFT kinetics thiazole isothiazole HOMO-LUMO gap
分类号 O626.25 [理学—有机化学]
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共引文献1

Chinese Journal of Structural Chemistry
2011年 第10期

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