期刊
JOURNAL OF MOLECULAR MODELING
卷 21, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-015-2869-9
关键词
Density functional theory; Halogenated dithienylethenes; Structure-property relationship; Type I dyotropic rearrangement
类别
资金
- Higher Education Commission (HEC) of Pakistan [2469, 2981, 3013]
- COMSATS Institute of Information Technology
- University of the Punjab
Type I dyotropic rearrangement reactions of halogen and methyl substituents at the bridgehead position of diarylethenes and dihydroarylethenes have been studied through density functional theory at B3LYP/6-31+G(d) level. The calculations have been performed to explore the dyotropic rearrangement as a possible factor for the elusive nature of halogenated dithienylethenes (closed). The dyotropic rearrangement process in closed dithienylethenes is then compared with the dihydro analogues. Moreover, the effect of hetero atom and conjugation is also explored through quantum mechanical calculations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据