10.6084/m9.figshare.5650159 Mehdi D. Esrafili Mehdi D. Esrafili Parisasadat Mousavian Parisasadat Mousavian The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen–π interaction: a comparative <i>ab initio</i> study Taylor & Francis Group 2017 Non-covalent interactions MEP cooperativity ab initio charge transfer 2017-11-30 17:00:21 Journal contribution 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 <p>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.</p>