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Strong dispersion interaction of the carbanionic center in methide anion derivatives with halogen atom of metal halidesстатья
Информация о цитировании статьи получена из
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 мая 2025 г.
- Автор: Isaev Alexander N.
- Журнал: Journal of Chemical Sciences
- Том: 134
- Год издания: 2022
- Издательство: Indian Academy of Sciences
- Местоположение издательства: India
- DOI: 10.1007/s12039-021-02020-2
- Аннотация: Using the MP2/aug-cc-pVTZ method, quantum chemical calculations of binary complexes withintermolecular C(sp3)...Hal-M (Hal = F, Cl, Br; M = Li, Na, Cu, Mg) bonds formed by the methide anion and its derivatives with metal halides were carried out. The calculations showed that the binding energy in the carbanion complex is higher, the greater the distance between the monomers. The least stable complexes form the strongest partially covalent intermolecular bond with the largest values of electron density at the bond (3,- 1) critical point of the C...Hal contact. The unusual properties of carbanion complexes analyzed in this study are determined by an increase in the energy of electron correlation Ecorr with increasing the intermolecular distance; Ecorr can exceed 50 kcal/mol. The MP2 and CCSD(T) levels of the theory predict a linear relationship between Ecorr values and binding energies.
- Добавил в систему: Исаев Александр Николаевич