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Ab initio theory of hydrogen bonding in vitamin B 6
Author(s) -
Greenwood H. H.,
Plant J. S.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300113
Subject(s) - ab initio , chemistry , hydrogen bond , molecule , mulliken population analysis , ab initio quantum chemistry methods , proton , crystallography , computational chemistry , hydrogen atom , atom (system on chip) , group (periodic table) , physics , organic chemistry , quantum mechanics , computer science , embedded system
Ab initio MO computations have been carried out for the crystalline form of the B 6 vitamin, pyridoxinium chloride. In the crystal, the pyridoxine is protonized to pyridoxinium, with the formation of a hydrogen bond NH + ⃛ Cl − . For an isolated molecule, the calculations predict a single potential well, with H + placed close to Cl − at the minimum. When neighboring molecules are included in the calculations, a double well is formed, and the lower minimum occurs for the proton placed near the experimentally observed position, in the vicinity of the N atom. Mulliken populations, which depend on the proton position, are described.