| Literature DB >> 23581907 |
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