Nonconventional C(sp3)⋯Cl halogen bond in complexes of alkyl carbanionsстатья
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Дата последнего поиска статьи во внешних источниках: 24 февраля 2021 г.
Аннотация:Based on NBO analysis, Bader's theory, and decomposition of the interaction energy, the unique properties of the C(sp³)⋯Cl halogen bond in carbanionic complexes were revealed. In contrast to “electrostatic” complexes of hydroxyl and halide anions, in complexes of alkyl carbanions, charge transfer makes the main contribution to the binding energy. The C(sp³)⋯Cl interaction is partially covalent, and the interaction energy grows very slowly with an increase in the electron density at BCP of the intermolecular contact. The nature of the halogen bonds involving the C(sp³) atom of alkyl carbanions is determined by the high energy of the carbon lone pair.