Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

12-1994

Journal or Book Title

Journal of the American Chemical Society

Volume

116

Issue

25

First Page

11407

Last Page

11419

DOI

10.1021/ja00104a021

Abstract

Ab initio calculations of inorganic prismanes, with the formula (XH-YH) 3, where X = B, AI, and Ga and Y = N, P, and As, as well as X or Y = C, Si, and Ge, were carried out. Energetics of these species are compared with those of the planar benzene analog and chair/boat conformers. The prismane and planar structures containing first period elements (B, C, and N) are all stable (i.e. minima on the potential energy surfaces). Chair and boat conformers are potential energy minima only in compounds containing second or third period elements. For those species with a first period element in the 1, 3, 5 positions, the planar benzene-like structure is the global minumum; otherwise, the planar structure is not a minimum. The lowest minimum found is the prismane arrangement for Si6H6 and Ge~6 and the chair structure for ShGe3H6. Other molecules have distorted minima.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 116 (1994): 11407, doi:10.1021/ja00104a021. Copyright 1994 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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