An ab initio study of diarsacyclobutadienes

Siân T. Howard; Cameron Jones

An ab initio study of diarsacyclobutadienes

Siân T. Howard, Cameron Jones

School of Chemistry

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

2 Citations (Scopus)

Abstract

Møller-Plesset MP2/6-311G* and MP4SDQ/6-311G* calculations have been made for the various possible ground state conformers of the simple 1,2- and 1,3-diarsacyclobutadienes (AsCH)₂, in order to determine their geometries, the nature of the bonding, and the relative stabilities of different isomers. These calculations revealed some qualitative differences between the analogous 1,2- and 1,3-diphosphacyclobutadienes. The most stable (gas phase) isomeric form of (AsCH)₂ is predicted to be 1,2-diarsatetrahedrane. Additionally, the mono- and di-substituted compounds Bu^t(AsC)₂H, Bu^t(AsC)₂Bu^t, Ph(AsC)₂H and Ph(AsC)₂Ph have been optimized. These indicate that 1,3-diarsacyclobutadienes prefer a planar C_2h-like ring structure with localized single and double As-C bonds.

Original language	English
Pages (from-to)	3119-3123
Number of pages	5
Journal	Dalton
Issue number	18
Publication status	Published - 21 Sept 1998

Cite this

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title = "An ab initio study of diarsacyclobutadienes",

abstract = "M{\o}ller-Plesset MP2/6-311G* and MP4SDQ/6-311G* calculations have been made for the various possible ground state conformers of the simple 1,2- and 1,3-diarsacyclobutadienes (AsCH)2, in order to determine their geometries, the nature of the bonding, and the relative stabilities of different isomers. These calculations revealed some qualitative differences between the analogous 1,2- and 1,3-diphosphacyclobutadienes. The most stable (gas phase) isomeric form of (AsCH)2 is predicted to be 1,2-diarsatetrahedrane. Additionally, the mono- and di-substituted compounds But(AsC)2H, But(AsC)2But, Ph(AsC)2H and Ph(AsC)2Ph have been optimized. These indicate that 1,3-diarsacyclobutadienes prefer a planar C2h-like ring structure with localized single and double As-C bonds.",

author = "Howard, \{Si{\^a}n T.\} and Cameron Jones",

year = "1998",

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T1 - An ab initio study of diarsacyclobutadienes

AU - Howard, Siân T.

AU - Jones, Cameron

PY - 1998/9/21

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N2 - Møller-Plesset MP2/6-311G* and MP4SDQ/6-311G* calculations have been made for the various possible ground state conformers of the simple 1,2- and 1,3-diarsacyclobutadienes (AsCH)2, in order to determine their geometries, the nature of the bonding, and the relative stabilities of different isomers. These calculations revealed some qualitative differences between the analogous 1,2- and 1,3-diphosphacyclobutadienes. The most stable (gas phase) isomeric form of (AsCH)2 is predicted to be 1,2-diarsatetrahedrane. Additionally, the mono- and di-substituted compounds But(AsC)2H, But(AsC)2But, Ph(AsC)2H and Ph(AsC)2Ph have been optimized. These indicate that 1,3-diarsacyclobutadienes prefer a planar C2h-like ring structure with localized single and double As-C bonds.

AB - Møller-Plesset MP2/6-311G* and MP4SDQ/6-311G* calculations have been made for the various possible ground state conformers of the simple 1,2- and 1,3-diarsacyclobutadienes (AsCH)2, in order to determine their geometries, the nature of the bonding, and the relative stabilities of different isomers. These calculations revealed some qualitative differences between the analogous 1,2- and 1,3-diphosphacyclobutadienes. The most stable (gas phase) isomeric form of (AsCH)2 is predicted to be 1,2-diarsatetrahedrane. Additionally, the mono- and di-substituted compounds But(AsC)2H, But(AsC)2But, Ph(AsC)2H and Ph(AsC)2Ph have been optimized. These indicate that 1,3-diarsacyclobutadienes prefer a planar C2h-like ring structure with localized single and double As-C bonds.

UR - https://www.scopus.com/pages/publications/33749084679

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SN - 0300-9246

SP - 3119

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JO - Dalton

JF - Dalton

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An ab initio study of diarsacyclobutadienes

Abstract

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