Literature DB >> 23581907

Are halogen bonded structures electrostatically driven?

Anthony J Stone1.   

Abstract

Halogen-bonded complexes B···XY, where B is a Lewis base and X a halogen atom, have been described as electrostatically driven, largely because of the close analogy between their structures and those of corresponding hydrogen-bonded complexes. Analysis of the components of the binding energy using symmetry-adapted perturbation theory suggests that while the main contribution to the binding is usually the electrostatic energy, the geometries are not always determined by electrostatics alone. In particular, the strong tendency to linearity of the B···XY bond is a consequence of exchange-repulsion, not electrostatics.

Entities:  

Year:  2013        PMID: 23581907     DOI: 10.1021/ja401420w

Source DB:  PubMed          Journal:  J Am Chem Soc        ISSN: 0002-7863            Impact factor:   15.419


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