Two geminal delocalizations affect the structural preference of disilyne and its derivatives

Masae Takahashi, Kenkichi Sakamoto

研究成果: Article査読

15 被引用数 (Scopus)

抄録

Effects of geminal and vicinal delocalization (hyperconjugative interactions) on the structures of disilyne (HSi≡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.

本文言語English
ページ(範囲)5710-5714
ページ数5
ジャーナルJournal of Physical Chemistry A
108
26
DOI
出版ステータスPublished - 2004 7 1

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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