Abstract
To study the nature of the coordination bond in the AsCl3–PОCl3 system, quantum-chemical calculations have been performed using the МР2/6-31+G(d) method with complete optimization of the system geometry, with the origin of the coordinate system at the location of the chlorine atoms of the AsCl3 and PCl3 fragments. Such calculations as well as the calculations at various As···O distances (from the optimized one to 4.0 Å) have been performed with the origin of the coordinate system at the location of the arsenic atom. The MP2/6-31+G(d) method has also been used to simulate the individual AsCl3 and PCl3 molecules with full optimization of the molecular geometry. It has been shown that there is a weak coordination bond in the AsCl3–PОCl3 system, caused by the formation of a common molecular orbital for the entire system, and electrostatic interaction between its components.
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To the 100th Anniversary of M.G. Voronkov
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Feshin, V.P., Feshina, E.V. The Bond Nature in the AsCl3–POCl3 System According to ab initio Calculation Data. Russ J Gen Chem 91, 2380–2384 (2021). https://doi.org/10.1134/S1070363221120045
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DOI: https://doi.org/10.1134/S1070363221120045