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

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	583-586
Number of pages	4
Journal	Organometallics
Volume	3
Issue number	4
DOIs	https://doi.org/10.1021/om00082a013
Publication status	Published - 1984 Jan
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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10.1021/om00082a013

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abstract = "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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T1 - Theoretical Studies of Cyclic C2SI2H4 Molecules

AU - Holme, Thomas A.

AU - Gordon, Mark S.

AU - Yabushita, Satoshl

AU - Schmidt, Michael W.

PY - 1984/1

Y1 - 1984/1

N2 - 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.

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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Theoretical Studies of Cyclic C₂SI₂H₄ Molecules

Abstract

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