ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Ab initio MO computations have been carried out for the crystalline form of the B6 vitamin, pyridoxinium chloride. In the crystal, the pyridoxine is protonized to pyridoxinium, with the formation of a hydrogen bond N—H+ ⃛ 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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300113
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