On the directionality of halogen bonding

• DOI: 10.1039/c3cp50892g
• Publication Date: 2013-05-03T11:23:34Z
• Authors: Stefan M. Huber; Joseph D. Scanlon; Elisa Jimenez-Izal; Jesus M. Ugalde; Ivan Infante
• Keywords: 01 natural sciences; 0104 chemical sciences

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.