Issue 25, 2013
From the journal:

Physical Chemistry Chemical Physics

On the directionality of halogen bonding†

Stefan M. Huber,*a   Joseph D. Scanlon,b   Elisa Jimenez-Izal,c   Jesus M. Ugaldec  and  Ivan Infante*c  

* Corresponding authors

a Department Chemie, Technische Universität München, Lichtenbergstraße 4, D-85747 Garching, Germany
E-mail: stefan.m.huber@tum.de
Tel: +49 8928914591

b Department of Chemistry, Ripon College, 300 Seward St., Ripon, WI, USA
E-mail: scanlonj@ripon.educ
Tel: +1 920-748-8124

c Kimika Fakultatea, Euskal Herriko Unibertsitatea, UPV/EHU and Donostia International Physics Center (DIPC), PK 1072, 20080, Donostia, Euskadi, Spain
E-mail: iinfant76@gmail.com

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

DOI
https://doi.org/10.1039/C3CP50892G
Article type
Paper
Submitted
28 Feb 2013
Accepted
02 May 2013
First published
02 May 2013

Phys. Chem. Chem. Phys., 2013,15, 10350-10357

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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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