Ab initio, DFT calculations of the steric effects methyl group on cheletropic reaction of 2,5-Dihydrothiophene sulfone

Zahra Javanshir¹ Saeed Jamehbozorgi² Parasto Peyki³

1) Zahra Javanshir
2) Saeed Jamehbozorgi
3) Parasto Peyki

Publication : International Conference on Science and Engineering(icesconf.com)
Abstract :
In this research Ab initio and DFT calculations were used to investigate the steric effects CH3 group on cheletropic reaction of 2,5-Dihydrothiophene sulfone(1). The results of theoretical calculations at the DFT//B3LYP/6-311+G** level of theory showed that the trend of electronic effects on the cis and trans state is different. Trend of reaction rate and activation energy in Trans compound using the results of the electronegativity, decreasing the band length, Muliken charge and electronic occupancy data showed that in cheletropic reaction rate and activation energy electronic effects are higher than the steric effects
Keywords : steric effects Muliken charge cheletropic reaction sulfone