Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1-1994

Journal or Book Title

Organometallics

Volume

13

Issue

1

First Page

186

Last Page

189

DOI

10.1021/om00013a030

Abstract

Calculations using double ζ plus polarization basis sets or effective core potentials and two configuration MCSCF wave functions augmented by multireference singles and doubles configuration interaction are used to investigate the effect of various Substituents on the singlet triplet splitting in methylene. Of particular interest is the conclusion that when CH2SiH3 or CH2GeH3 is a substituent, the cumulative effect of the polarizability of the C-Si and C-Ge bonds and the rotation of these bonds into the appropriate alignment required for effective electron donation into the carbene π orbital results in preferential stabilization of the corresponding singlet carbenes, a β-silicon (or germanium) effect analogous to that which is well-known in cation chemistry.

Comments

Reprinted (adapted) with permission from Organometallics 13 (1994): 186, doi:10.1021/om00013a030. Copyright 1994 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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