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Full Paper
Approximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centers
Article first published online: 27 JUN 2012
DOI: 10.1002/jcc.23053
Copyright © 2012 Wiley Periodicals, Inc.
Additional Information
How to Cite
Gavrish, S. P. (2012), Approximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centers. J. Comput. Chem., 33: 2173–2179. doi: 10.1002/jcc.23053
Publication History
- Issue published online: 19 SEP 2012
- Article first published online: 27 JUN 2012
- Manuscript Accepted: 30 MAY 2012
- Manuscript Revised: 28 APR 2012
- Manuscript Received: 20 JAN 2012
Keywords:
- sp2 hybridization;
- non-planarity;
- out-of-plane deformation;
- pyramidalization;
- internal coordinates
Abstract
Fairly accurate approximate expressions for commonly used characteristics of non-planarity of trigonal sp2-hybridized centers are reported. It is shown that the behavior of all these parameters as a function of bond angles (α, β, γ) is determined primarily by the square-root of the difference [360° − (α + β + γ)]. This quantity is proposed as a new versatile measure of pyramidalization. © 2012 Wiley Periodicals, Inc.