Prokudina, Yana and Davydova, Elena and Virovets, Alexander and Stoger, Berthold and Peresypkina, Eugenia and Pomogaeva, Anna and Timoshkin, Alexey Y. (2020) Structures and Chemical Bonding in Antimony(III) Bromide Complexes with Pyridine. CHEMISTRY-A EUROPEAN JOURNAL, 26 (69). pp. 16338-16348. ISSN 0947-6539, 1521-3765
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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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | ELECTRON LOCALIZATION FUNCTION; MAIN-GROUP ELEMENTS; CRYSTAL-STRUCTURES; COORDINATION CHEMISTRY; SOLID-STATE; NONCOVALENT INTERACTIONS; THERMAL-DECOMPOSITION; TOPOLOGICAL ANALYSIS; ALKOXIDE CAGES; PNICOGEN BOND; antimony(III) complexes; DFT computations; electronic structure; pnictogen bonds; structural analysis |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Anorganische Chemie > Chair Prof. Dr. Manfred Scheer |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 08 Mar 2021 11:24 |
| Last Modified: | 08 Mar 2021 11:24 |
| URI: | https://pred.uni-regensburg.de/id/eprint/43510 |
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