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Hydrogen bonding in vitamin B 6
Author(s) -
Plant J. S.,
Greenwood H. H.
Publication year - 1989
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.560350304
Subject(s) - hydrogen bond , chemistry , fragmentation (computing) , mulliken population analysis , intermolecular force , dimer , proton , chemical physics , computational chemistry , electron , charge density , atomic physics , ionic bonding , density functional theory , ion , molecule , physics , organic chemistry , quantum mechanics , computer science , operating system
Double‐well potential energy surfaces for hydrogen bonding in crystalline vitamin B 6 have been associated with molecular environmental effects. New calculations, involving improved representations of a fragmentation model, include the introduction of a second pyridoxinium chloride system within the model in a “dimer‐like” configuration. The new results confirm the double‐well potential and the prediction of the experimentally observed position for the proton as being due essentially to environmental effects. Atomic difference maps are presented for the charge density distributions, which reflect the nature of the bonding as it depends on the proton position. Mulliken populations are examined particularly in relation to the “intermolecular” transfer of electrons.