Degenerate intermolecular and intramolecular proton-transfer reactions: electronic structure of the transition states.

摘要: Density functional theory (DFT) calculations are performed on a series of double and single proton-transfer reactions to study the variation in polarizations complexes during dynamics proton transfer from one isoenergetic, hydrogen-bonded ground-state structure other. The isotropic average polarizability (α av ) shows an interesting single-humped profile with maxima coinciding transition state reaction. Similar profiles also computed at Nd:YaG frequencies. origin maximal is traced charge separation large D (donor)-A (acceptor) distances. Maximal for suggests interesting, novel, less memory extensive computational tool locate hydrogen-transfer complexes.