AIM analysis of intramolecular hydrogen bonding in O-hydroxy aryl Schiff bases.
作者： A. Filarowski , I. Majerz
DOI: 10.1021/JP076253X
关键词:
摘要: AIM analysis was applied to study the changes in such topological parameters as electron density at critical points of all bonds molecule during so-called nonadiabatic proton transfer intramolecular hydrogen bonding o-hydroxy aryl Schiff bases. Proton is presented by a stepwise elongation and fixing hydroxyl bond with complete optimization rest B3LYP/6-311++G(d,p) method. A more detailed chelate phenol rings proton-transfer process presented. It shown that dependency point ring on tautomeric equilibrium complicated character, whereas it linear for ring. complex total bond, quasi-aromatic ring, whole has been accomlished. The calculations means conformational methods are discussed.
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