Ab initio molecular orbital study of 1-methylsilatrane and model compounds

Document Type

Article

Publication Date

9-20-1991

Abstract

Ab initio molecular orbital calculations (3-21G*) have been employed to explore bonding in two structures of 1-methylsilatrane: a solid-state structure based upon crystallographic data and a "gas-phase structure" in which the N-Si dative.bond has been artificially lengthened by 0.28 Å. Despite the significant change in N-Si bond strength, there is very little change in calculated Mulliken charges. The utility of the 3-21G* calculations for this system was verified through comparison with 3-21G*, 6-31G*, other calculational studies and experimental data for NH3·SiF4, NH3·SiF(OH)3 and a variety of amine-borane adducts. © 1991.

Identifier

0010952393 (Scopus)

Publication Title

Journal of Molecular Structure THEOCHEM

External Full Text Location

https://doi.org/10.1016/0166-1280(91)89019-W

ISSN

01661280

First Page

291

Last Page

301

Issue

C

Volume

234

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