Structures and Chemical Bonding in Antimony(III) Bromide complexes with Pyridine

Chemistry : a European Journal
Yana V ProkudinaAlexey Y Timoshkin

Abstract

Weakly or "partially" bonded molecules are an important link between the chemical and van der Waals interactions. Molecular structures of six new SbBr 3 - Py complexes in the solid state have been determined by the single crystal X-ray diffraction analysis. In all complexes all Sb atoms adopt a pseudo-octahedral coordination geometry which is completed by additional Sb···Br contacts shorter than the sum of the van der Waals radii, with Br-Sb···Br angles close to 180º. To reveal the nature of Sb-Br and Sb-N interactions, the DFT calculations were performed followed by the analysis of the electrostatic potentials, the orbital interactions and the topological analysis. Based on Natural Bond Orbital (NBO) analysis, the Sb-Br interactions range from the covalent bonds to the pnictogen bonds. A simple structural parameter, non-covalence index (NCI) is defined as a ratio of the atom-atom distance to the linear combination of  sums of covalent and van der Waals radii. NCI correlates with E(2) values for Sb-N, Sb-Cl and Sb-Br bonds, and appears to be useful criterion for a preliminary evaluation of the bonding situation.

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