Hydrogen Bonding and Proton Transfer: A Cooperative Ab Initio Quantum Chemical and Matrix Isolation Experimental Study

点击翻译按钮获取中文摘要

Professor Janet E. Del Bene at the Department of Chemistry, Youngstown State University, and Professor Willis B. Person at the Department of Chemistry, the University of Florida, are supported by a grant from the Theoretical and Computational Chemistry Program at NSF. This support is for a joint theoretical and experimental research program to systematically study the intermolecular interactions in a number of hydrogen bonded complexes. Professor Del Bene is determining very accurate ab initio wavefunctions for the complexes and using these wavefunctions to obtain structures, binding energies, and vibrational frequencies. Professor Person is performing measurements of the infrared spectra for these complexes in solid rare gas matrices. The theoretical and experimental efforts are closely coupled and coordinated and this joint effort provides a level of understanding of the infrared spectra and bonding properties that could not be achieved by either effort alone. The focus of the work supported by this grant is to elucidate the structural and vibrational properties of complexes with strong hydrogen bonds. A range of strengths of the proton donors and acceptors are systematically considered for the complexes being studied. Hydrogen bonding is an extremely important phenomenon which occurs widely; it determines the properties of a large number of systems ranging from condensed water to complex biomolecules. Despite extensive studies of hydrogen bonding, there are important open questions about the significance and interpretation of the experimental infrared spectra and about the theoretical understanding of the bonding character. In particular, there are questions about the degree of proton transfer in a given complex and the consequences of this transfer for properties of the complex. Professors Del Bene and Person are bringing special qualifications to resolve these difficult questions especially because they are able to directly relate Professor Person's experimental observations to Professor Del Bene's theoretical characterization of the bonding character.