期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 108, 期 26, 页码 5710-5714出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp049047n
关键词
-
Effects of geminal and vicinal delocalization (hyperconjugative interactions) on the structures of disilyne (HSi drop SiH) and its derivatives were investigated by deleting those hyperconjugative interactions in density functional theory (DFT) calculations. It is concluded that the hyperconjugative interactions are effective for the structural preference of disilyne, and that geminal delocalization are dominant. We found that two geminal delocalizations affect the structural preference of disilyne and its derivatives. One gives trans bending structure and the other gives single bond type structure. Although the status of natural bond orbitals (NBO) and the NBO scheme used for the deletion of hyperconjugative interaction is unclear in general, our present conclusion is true within the NBO method.
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