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Issue 25, 2013
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On the directionality of halogen bonding

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Abstract

The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions and Pauli repulsion are the driving forces for the directionality, while electrostatic contributions are more favourable in the less-stable, perpendicular orientation.

Graphical abstract: On the directionality of halogen bonding

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Article information


Submitted
28 Feb 2013
Accepted
02 May 2013
First published
02 May 2013

Phys. Chem. Chem. Phys., 2013,15, 10350-10357
Article type
Paper

On the directionality of halogen bonding

S. M. Huber, J. D. Scanlon, E. Jimenez-Izal, J. M. Ugalde and I. Infante, Phys. Chem. Chem. Phys., 2013, 15, 10350
DOI: 10.1039/C3CP50892G

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