The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

Авторы: Bartashevich E.V., Matveychuk Y.V., Mukhitdinova S.E., Sobalev S.A., Khrenova M.G., Tsirelson V.G.
Журнал: Theor. Chem. Acc. (2020) 139, Article 16
Том: 139
Номер: 16
Год издания: 2020
Первая страница: 16
Последняя страница: 16
DOI: 10.1007/s00214-019-2534-y
Аннотация: We disclose the common trends for relationships between the binding energy and the local electronic properties at the bondcritical points of electron density for the halogen, chalcogen, and pnictogen bonds in molecular complexes. Variations in thesorting principles for noncovalent bonds in which the electrophilic site delivered by the P, As, S, Se, Cl, Br atoms are studied.Electronic kinetic and potential energy densities give regularly changing parameters in the single-factor models «bindingenergy versus local electronic property» only if a sort of electrophilic site provider is fixed. In contrast, the electrostaticpotential and the potential acting on an electron in a molecule lead to the common trends only if the nucleophilic moleculeis fixed. The behavior of parameters in the single-factor models was also studied under the different sorting principles ofnoncovalent bonds in samples.
Добавил в систему: Цирельсон Владимир Григорьевич

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