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.