Theoretical Studies of Cyclic C2SI2H4 Molecules

Thomas A. Holme; Mark S. Gordon; Satoshl Yabushita; Michael W. Schmidt

doi:10.1021/om00082a013

Theoretical Studies of Cyclic C₂SI₂H₄ Molecules

Thomas A. Holme, Mark S. Gordon, Satoshl Yabushita, Michael W. Schmidt

研究成果: Article › 査読

18 被引用数 (Scopus)

抄録

Thirteen cyclic C₂Si₂H₄ isomers, including disilatetrahedrane and the disilacyclobutadienes, have been studied by using ab initio quantum mechanics. At the MP3/6-31G^⋆//3-21G level of computation, the silyl-substituted silacyclopropenylidene is found to be the most stable. Disilatetrahedrane is quite high on the energy surface, and the two possible planar 1,2-disilacyclobutadienes do not represent minima on this surface. Planar 1,3-disilacyclobutadiene is a stable structure and exhibits significant diradical character.

本文言語	English
ページ（範囲）	583-586
ページ数	4
ジャーナル	Organometallics
巻	3
号	4
DOI	https://doi.org/10.1021/om00082a013
出版ステータス	Published - 1984 1月
外部発表	はい

ASJC Scopus subject areas

物理化学および理論化学
有機化学
無機化学

文献へのアクセス

10.1021/om00082a013

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引用スタイル

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AB - Thirteen cyclic C2Si2H4 isomers, including disilatetrahedrane and the disilacyclobutadienes, have been studied by using ab initio quantum mechanics. At the MP3/6-31G⋆//3-21G level of computation, the silyl-substituted silacyclopropenylidene is found to be the most stable. Disilatetrahedrane is quite high on the energy surface, and the two possible planar 1,2-disilacyclobutadienes do not represent minima on this surface. Planar 1,3-disilacyclobutadiene is a stable structure and exhibits significant diradical character.

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