Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-1997

Journal or Book Title

Journal of Physical Chemistry A

Volume

101

Issue

46

First Page

8714

Last Page

8719

DOI

10.1021/jp971653d

Abstract

The MP2/TZVP geometries and the standard heats of formation at 0 and 298.15 K of 1,2- and 1,3-silatitanacyclobutanes and a number of smaller Ti- and/or Si-containing alkanes are calculated using the G2 model. The G2 procedure was suitably modified to allow for treatment of first-row transition elements and was directly applied to the reference compounds, which were subsequently connected to the two rings via the appropriate homodesmic reactions. The expected accuracy should be on the order of 3 kcal mol-1. Bonding and structural characteristics are discussed in terms of Boys localized orbitals and Bader density analysis.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 101 (1997): 8714, doi:10.1021/jp971653d. Copyright 1997 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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