title: AIM analysis of intramolecular hydrogen bonding in O-hydroxy aryl Schiff bases.
abstract: AIM analysis was applied to study the changes in such topological parameters as the electron density at critical points of all the bonds of the molecule during the so-called nonadiabatic proton transfer in intramolecular hydrogen bonding in o-hydroxy aryl Schiff bases. Proton transfer is presented by a stepwise elongation and fixing of the hydroxyl bond with complete optimization of the rest of the parameters of the molecule by the B3LYP/6-311++G(d,p) method. A more detailed study of electron density changes at the critical points of the chelate and phenol rings in the stepwise proton-transfer process is presented. It was shown that the dependency of the electron density at the critical point of the chelate ring on tautomeric equilibrium is of a complicated character, whereas it is linear for the phenol ring. A complex study of the changes in the total electron density at the hydrogen bond, the quasi-aromatic ring, and in the whole molecule has been accomlished. The calculations of the intramolecular hydrogen bond by means of conformational and topological methods are discussed.
authors.affiliation: Faculty of Chemistry, University of Wrocław 14 F. Joliot-Curie str., 50-383 Wrocław, Poland. afil@wchuwr.chem.uni.wroc.pl
authors.forename: A
authors.initials: A
authors.lastname: Filarowski
authors.forename: I
authors.initials: I
authors.lastname: Majerz