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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.