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.
