Effect of Solvation and Hydrogen Bonding on Conformationally Fexible Molecules

溶剂化和氢键对构象柔性分子的影响

• 批准号: 9727527
• 负责人: John Cable
• 金额: $ 22.38万
• 依托单位: Bowling Green State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-02-15 至 2002-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9727527&HistoricalAwards=false
• 关键词: Effect; Solvation; Hydrogen; Bonding; Conformationally

John Cable of Bowling Green State University is supported by the Experimental Physical Chemistry Program to investigate hydrogen bonding in 1:1 clusters formed between various aromatic molecules and either water or ammonia. These studies concentrate on conformationally flexible molecules; by varying the aromatic moiety, effects of steric hindrance and structural distortion on the hydrogen bonding interaction will be examined. Mass-selected resonance enhanced ionization spectroscopy and dispersed fluorescence of the cluster expanded in a supersonic nozzle will be used to yield information on the excited and ground electronic states, respectively. A related theoretical effort involves simulations of the observed energy levels of isolated and clustered solutes for chararacterization of the detailed structural perturbations resulting from hydrogen bonding. The results of these investigations will provide a more detailed understanding of the factors that affect the strength of a hydrogen bond and how the electronic properties of a conjugated solute molecule can be modulated by structural distortion in order to optimize the hydrogen bonding interaction. Hydrogen bonding plays an important role in chemistry, from strongly influencing the physical properties of solvents to determining the structures of biological macromolecules. Although much weaker than ordinary covalent and ionic bonds, hydrogen bonds are of crucial importance to the molecular recognition processes that are significant in biological systems. These studies will improve the understanding of the common types of hydrogen bonds that are relevant to proteins and nucleic acids.

鲍灵格林州立大学的约翰·凯布尔在实验物理化学项目的支持下，研究了各种芳香分子与水或氨之间形成的1:1的氢键簇。这些研究集中在构象柔性分子上；通过改变芳香族部分，研究了空间位阻和结构畸变对氢键相互作用的影响。质量选择共振增强电离光谱和在超音速喷嘴中展开的团簇的分散荧光将分别用于产生激发态和基态的信息。一个相关的理论工作包括模拟观察到的孤立和聚集溶质的能级，以表征由氢键引起的详细结构扰动。这些研究结果将更详细地了解影响氢键强度的因素，以及如何通过结构扭曲来调节共轭溶质分子的电子性质，以优化氢键相互作用。氢键在化学中起着重要的作用，从强烈影响溶剂的物理性质到决定生物大分子的结构。尽管氢键比普通的共价键和离子键弱得多，但它对生物系统中重要的分子识别过程至关重要。这些研究将提高对与蛋白质和核酸相关的常见类型氢键的理解。