Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure.

Abstract

MP2/aug-cc-pVTZ calculations were performed for complexes linked by hydrogen bonds. Three types of proton donating species were taken into account: H2O, CCl3H, and H3O+. These calculations are supported by the natural bond orbital (NBO) method and the quantum theory of atoms in molecules (QTAIM) approach. Numerous correlations between parameters of H-bonded… (More)
DOI: 10.1007/s00894-017-3569-4

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