Multicenter (FX)_n/NH₃ Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction.

ABSTRACT: In the present work an in depth deep electronic study of multicenter XBs (FX)_n/NH₃ (X = Cl, Br and n = 1-5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N interactions are explored at the CCSD(T)/aug-cc-pVTZ level and in the framework of the quantum theory of atoms in molecules (QTAIM). Calculations show that relatively strong XBs have been found with interaction energies lying between -41 and -90 kJ mol^-1 for chlorine complexes, and between -56 and -113 kJ mol^-1 for bromine complexes. QTAIM parameters reveal that in these complexes: (i) local (kinetics and potential) energy densities measure the ability that the system has to concentrate electron charge density at the intermolecular X∙∙∙N reg

SUBMITTER: Buralli GJ 

PROVIDER: S-EPMC6150306 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature