title: On the directionality of halogen bonding.
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.
authors.affiliation: Department Chemie, Technische Universität München, Lichtenbergstraße 4, D-85747 Garching, Germany. stefan.m.huber@tum.de
authors.forename: Stefan M
authors.initials: SM
authors.lastname: Huber
authors.forename: Joseph D
authors.initials: JD
authors.lastname: Scanlon
authors.forename: Elisa
authors.initials: E
authors.lastname: Jimenez-Izal
authors.forename: Jesus M
authors.initials: JM
authors.lastname: Ugalde
authors.forename: Ivan
authors.initials: I
authors.lastname: Infante