Approximate expressions and the relationship between pyramidalization (out-of-plane deformation) characteristics of trigonal centers
Article first published online: 27 JUN 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 27, pages 2173–2179, 15 October 2012
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
- 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
- sp2 hybridization;
- out-of-plane deformation;
- internal coordinates
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.