Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-1995

Journal or Book Title

Journal of the American Chemical Society

Volume

117

Issue

28

First Page

7480

Last Page

7486

DOI

10.1021/ja00133a020

Abstract

Ab initio calculations with full geometry optimization are performed on a wide range of silicon atranes, RSi[-Y(CH2)z-]3N, where R = H, F, OH, NH2, CH3, Cl, SH, PH2, SiH3, andY= 0, NH, NCH3, CH2. using the 6-31G(d) or larger basis sets. The results are used to show trends in the dative SiN bond as a function of axial R and equatorial Y substitution. The SiN bond is shown to be quite weak, making the atrane geometries very sensitive to medium effects, as shown by model solvation computations. The nature of the SiN bonding is best described as dative, as shown by localized orbitals.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 117 (1995): 7480, doi:10.1021/ja00133a020. Copyright 1995 American Chemical Society

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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