Document Type

Article

Journal/Book Title

International Journal of Quantum Chemistry

Publication Date

9-12-2014

Publisher

John Wiley & Sons, Inc.

Volume

115

Issue

1

First Page

1

Last Page

18

Abstract

When a noncovalent bond is formed, there is frequently some charge transfer from one subunit to the other. The interaction also causes changes in the atomic charges and hybridization patterns of bonding orbitals. The manner in which these various effects combine to cause elongations or contractions of bonds within the individual subunits is examined. In both the cases of CH···O H-bonds and P···N pnicogen bonds, the bond length changes are consistent with the guiding principles generally known as Bent’s rules.

Comments

This is the peer reviewed version of the following article: Scheiner, S. I. (2015). The Interplay between Charge Transfer, Rehybridization, and Atomic Charges in the Internal Geometry of Subunits in Noncovalent Interactions. Int. J. Quantum Chem., 115, 28-33., which has been published in final form at https://doi.org/10.1002/qua.24789. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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