Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 26, Issue 69, Pages 16338-16348Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.202002261
Keywords
antimony(III) complexes; DFT computations; electronic structure; pnictogen bonds; structural analysis
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Funding
- Russian Science Foundation [18-13-00196]
- Russian Science Foundation [18-13-00196] Funding Source: Russian Science Foundation
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Weakly or partially bonded molecules are an important link between the chemical and van der Waals interactions. Molecular structures of six new SbBr3-Py complexes in the solid state have been determined by single-crystal X-ray diffraction analysis. In all complexes all Sb atoms adopt a pseudo-octahedral coordination geometry which is completed by additional Sb center dot center dot center dot Br contacts shorter than the sum of the van der Waals radii, with Br-Sb center dot center dot center dot Br angles close to 180 degrees. 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 criterion (NCC) is defined as a ratio of the atom-atom distance to the linear combination of sums of covalent and van der Waals radii. NCC 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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