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

Janet E.德尔贝内在化学系，扬斯敦 州立大学和威利斯教授B。人口司人员 化学，佛罗里达大学，是由赠款的支持， 在NSF的理论和计算化学程序。这种支持是 一个联合的理论和实验研究项目， 系统地研究了一些分子间的相互作用， 氢键复合物德尔贝内教授决定 精确的从头算波函数的复杂性，并使用这些 波函数，以获得结构，结合能，和振动 频率. Person教授正在进行红外测量 光谱这些配合物在固体稀有气体矩阵。理论 和实验工作是紧密结合和协调的， 共同努力提供了对红外光谱的一定程度的了解 和粘合性能，这两种努力都无法单独实现。 这项资助的工作重点是阐明 强氢配合物的结构和振动性质 债券质子供体和受体的强度范围是 系统地考虑了正在研究的复合物。 氢键是一种极其重要的现象， 广泛;它决定了大量系统的属性， 从冷凝水到复杂的生物分子。尽管有大量的研究 关于氢键，还有一些重要的悬而未决的问题， 实验红外光谱的意义和解释， 关于成键特性的理论理解。在 特别是，有问题的程度质子转移在一个 给定的复杂性和这种转移的后果的性质， 复杂.德尔贝内教授和珀森教授 解决这些难题，特别是因为 他们能够直接将Person教授的实验 对德尔贝内教授的理论特征的观察 成键特性

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.