Neutron Scattering Studies of Hydrogen Bonding

氢键的中子散射研究

• 批准号: 0240104
• 负责人: Bruce Hudson
• 金额: $ 41.1万
• 依托单位: Syracuse University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0240104&HistoricalAwards=false
• 关键词: Neutron; Scattering; Studies; Hydrogen; Bonding

In this project, funded by the Experimental Physical Chemistry Program of the Chemistry Division, Prof. Bruce S. Hudson of Syracuse University will investigate the nature of hydrogen bonding, with emphasis on short, symmetric hydrogen bonds and the cooperative nature of hydrogen bond formation. The major experimental techniques used are vibrational inelastic neutron scattering (INS) spectroscopy and deep inelastic neutron scattering (DINS), using the ISIS facility in the United Kingdom and that of the NIST Center for Neutron Research. These techniques possess advantages over the commonly used infrared and Raman spectroscopic methods: the spectral intensities are easily and reliably computed from proposed nuclear dynamics, and the higher sensitivity of INS spectroscopy to motions of hydrogen atoms relative to all other atoms, including deuterium. Ab initio and density functional theory (DFT) modeling methods will be used to compute the INS vibrational spectra and the DINS scattering functions. The objective of this study is to establishment the limits of validity of theoretical descriptions of hydrogen bonding in the organic solid state. This is a necessary condition for the rational design of nanostructured materials, nonlinear optical materials and organic electronic devices, for the control of polymorphism in pharmaceuticals and in predicting the structures of globular proteins or designing inhibitors of their function.Graduate and undergraduate students participate in this research, as are postdoctoral research associates. The research will lead to the development of fundamentals of hydrogen bond interaction in self-assembling organic structures, which are the most important structure-specific interactions that are in reversible equilibrium at room temperature under ambient conditions.

本课题由化学系实验物理化学项目资助，由布鲁斯S.锡拉丘兹大学的哈德逊将研究氢键的本质，重点是短的对称氢键和氢键形成的合作本质。 使用的主要实验技术是振动非弹性中子散射光谱学和深层非弹性中子散射，使用的是联合王国的ISIS设施和NIST中子研究中心的设施。 这些技术具有的优势，通常使用的红外和拉曼光谱方法：光谱强度是容易和可靠的计算从拟议的核动力学，和更高的灵敏度的INS光谱的运动的氢原子相对于所有其他原子，包括氘。 将使用从头算和密度泛函理论（DFT）建模方法来计算INS振动光谱和DINS散射函数。 本研究的目的是建立有机固态氢键理论描述的有效性限度。 这是合理设计纳米结构材料、非线性光学材料和有机电子器件、控制药物的多晶型、预测球状蛋白质的结构或设计其功能抑制剂的必要条件。研究生和本科生以及博士后研究人员参与了这项研究。 该研究将导致自组装有机结构中氢键相互作用的基本原理的发展，这些氢键相互作用是在室温下环境条件下处于可逆平衡的最重要的结构特异性相互作用。