Hill, J.G. orcid.org/0000-0002-6457-5837 and Hu, X. (2013) Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes. Chemistry - A European Journal, 19 (11). pp. 3620-3628. ISSN 0947-6539
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. Re-use of this article is permitted in accordance with the Terms and Conditions set out at http://onlinelibrary.wiley.com/journal/10.1002/ (ISSN)1521-3765/homepage/2111_onlineopen.html. |
Keywords: | ab initio calculations; halogen bonding; non-covalent interactions; theoretical chemistry |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 20 Apr 2016 12:58 |
Last Modified: | 20 Apr 2016 13:07 |
Published Version: | http://dx.doi.org/10.1002/chem.201204312 |
Status: | Published |
Publisher: | Wiley |
Refereed: | Yes |
Identification Number: | 10.1002/chem.201204312 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:97104 |