On the directionality of halogen bonding

Stefan M Huber, Joseph D Scanlon, Elisa Jimenez-Izal, Jesus M. Ugalde, Ivan Infante

Research output: Contribution to JournalArticleAcademicpeer-review


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.
Original languageEnglish
Pages (from-to)10350-7
Number of pages8
JournalPhysical Chemistry Chemical Physics - PCCP
Publication statusPublished - 7 Jul 2013
Externally publishedYes


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