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

氢键和质子转移：合作从头算量子化学和基质分离实验研究

• 批准号: 9505888
• 负责人: Janet Del Bene
• 金额: $ 31.6万
• 依托单位: Youngstown State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-08-01 至 1999-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9505888&HistoricalAwards=false
• 关键词: Hydrogen; Bonding; Proton; Transfer; Cooperative

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.

扬斯敦州立大学化学系的Janet E. Del Bene教授和佛罗里达大学化学系的Willis B. Person教授得到了美国国家科学基金会理论与计算化学项目的资助。这是一个联合理论和实验研究计划的支持，以系统地研究一些氢键配合物的分子间相互作用。Del Bene教授正在为复合物确定非常精确的从头算波函数，并使用这些波函数来获得结构、结合能和振动频率。Person教授正在对固体稀有气体基质中这些复合物的红外光谱进行测量。理论和实验工作是紧密结合和协调的，这种共同的努力提供了对红外光谱和键合性质的一定程度的理解，这是单独一种努力无法实现的。该基金支持的工作重点是阐明具有强氢键的配合物的结构和振动特性。对所研究的配合物，系统地考虑了质子供体和受体的一系列强度。氢键是一种极为重要且广泛存在的现象；它决定了从冷凝水到复杂生物分子的大量系统的性质。尽管对氢键的研究非常广泛，但关于实验红外光谱的意义和解释以及对氢键特征的理论认识仍然存在重要的开放性问题。特别是，在给定的配合物中质子转移的程度以及这种转移对配合物性质的影响存在问题。Del Bene教授和Person教授带来了特殊的资格来解决这些难题，特别是因为他们能够直接将Person教授的实验观察结果与Del Bene教授对成键特性的理论描述联系起来。