首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Heteroatom effects on allenic seven-membered ring X2C4H4C (X = CH,N, P,and As)
Authors:E Vessally  H Shabrendi  E Fereyduni
Institution:1. Department of Science, Payame Noor University, P.O. Box: 19395-4697, Tehran, Iran
2. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
Abstract:Stable configurations of seven-membered rings X2C4H4C (1 X , X = CH, N, P, and As) in the singlet (s) and triplet (t) states are found at B3LYB/6-311++G** level of theory. Thermal energy gaps, ΔE s-t; enthalpy gaps, ΔH s-t; Gibbs free energy gaps, ΔG s-t, between the singlet and triplet states of 1 X were estimated at the same level of theory. The ΔG s-t gap between the singlet and triplet states of 1 X changes in the order: 1 P > 1 As > 1 N , respectively.
Keywords:
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号