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 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.
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