Hill, J.G. and Hu, X. (2013) Theoretical insights into the nature of halogen bonding in prereactive complexes. Chemistry: A European Journal, 19(11), pp. 3620-3628. (doi: 10.1002/chem.201204312)
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Abstract
Benchmark quality geometries and interaction energies for the prereactive halogen-bonded complexes of dihalogens and ammonia, including hypothetical astatine containing dihalogens, have been produced via explicitly correlated coupled cluster methods. The application of local electron correlation partitioning reveals dispersion, electrostatics and ionic substitutions all contribute significantly to the interaction energy, with a linear relationship between the ionic substitutions and the degree of charge transfer. Potential energy curves for H3N···ClF show that as the relative orientations of the two subunits are manipulated appreciable interactions can be found at considerably angular displaced geometries, signifying lower directionality in halogen bonding than previously supposed.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Hill, Dr John |
| Authors: | Hill, J.G., and Hu, X. |
| Subjects: | Q Science > QD Chemistry |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Chemistry: A European Journal |
| Journal Abbr.: | Chem. Eur J. |
| Publisher: | Wiley |
| ISSN: | 0947-6539 |
| ISSN (Online): | 1521-3765 |
| Published Online: | 18 February 2013 |
| Copyright Holders: | Copyright © 2013 Wiley-VCH Verlag GmbH and Co. KGaA |
| First Published: | First published in Chemistry: A European Journal 19(11):3620-3628 |
| Publisher Policy: | Reproduced in accordance with the copyright policy of the publisher |
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