TY - DATA T1 - The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen–π interaction: a comparative ab initio study PY - 2017/11/30 AU - Mehdi D. Esrafili AU - Parisasadat Mousavian UR - https://tandf.figshare.com/articles/journal_contribution/The_strengthening_effect_of_a_halogen_chalcogen_or_pnicogen_bonding_on_halogen_interaction_a_comparative_i_ab_initio_i_study/5650159 DO - 10.6084/m9.figshare.5650159 L4 - https://ndownloader.figshare.com/files/9852982 KW - Non-covalent interactions KW - MEP KW - cooperativity KW - ab initio KW - charge transfer N2 - The aim of this work is to study the possible cooperative effects between Z···N and X···π interactions (Z = Cl, S, P and X = Cl, Br) in some model complexes, where both these interactions coexist. The nature of the interactions in these complexes is characterised by means of molecular electrostatic potential, electron localisation function, quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analyses. According to the results, the formation of an Z···N interaction in these systems makes a significant shortening of X···π distance. The cooperative enhancement of the X···π bonding in the ternary complexes depend on the strength of the Z···N interaction, and it becomes larger in the order Z = Cl > S > P. The mechanism of the cooperativity between the Z···N and X···π interactions is studied using the parameters derived from the QTAIM and NBO analyses. ER -