Interaction b etween stretching a nd bendi ng modes in Napht hazarin hydro gen bond

Tunneling has been successfully used to explain the fast rates of e xchange in certain inter-and intr amolecular proton transfers. To treat proton tunneling in bent hydrogen-bonde d systems, we have developed a simple and practical m ethod, in which a tw o-dimensional potential energy surface (PES) f unction was able to describe the mot ion of the hydrogen atom successf ully. This p otential en ergy surfac e function couples OH stretching and in-pla ne bending modes. We apply this meth od to study the proton potential function in naphthazarin (NZ), a β-dicarbonyl compou nd which has peculiar symmetry properties insofar as its molecular symmetry depends on the positi ons of two m obile protons in intramolecular hy drogen bonds. In the fo llowing, we will assess the performance of our simple method in predicting t he proton tunneling, O-H/ O-D stre tching and i n-plane ben ding frequencies for NZ [۱-۴].

کلیدواژه ها:

Naphthazarin ، proto n transfer ، potential func tion ، tunneling frequen cy.