A Study of Weak Hydrogen Bonds by Matrix Isolation and ab initio Calculations

弱氢键的矩阵分离和从头计算研究

• 批准号: 9405177
• 负责人: Allan Headley
• 金额: $ 4.9万
• 依托单位: Texas Tech University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-06-01 至 1996-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9405177&HistoricalAwards=false
• 关键词: Study; Weak; Hydrogen; Bonds; Matrix

9405177 Headley The hydrogen bond basicity ability of structurally different sulfides will be determined in an Argon matrix and from theoretical calculations. From infrared spectra of selected sulfur bases and 4-fluorophenol, the vibrational modes of the hydrogen bonded complexes will be assigned based on comparisons of the spectra of deuterated and undeuterated complexes. The relative wave number displacements (DnO-H) for the O-H stretching of 4-fluorophenol caused by a hydrogen bond to the sulfides will be used to represent the hydrogen-bond basicity of structurally different sulfides. Ab initio molecular orbital calculations will be used to predict spectra for the hydrogen bonded complexes after calibration to experimental data. This grant from the Organic Dynamics Program supports the work of Professor Alan Headley at Texas Tech University. Hydrogen bonds are weak bonds that form between a basic atom and a proton donor. This type of bonding is considerable importance in molecules of biological interest. In this research project, hydrogen bonding between sulfur atoms and a proton donor will be studied by infrared spectroscopy in conjunction with theoretical calculations. A hydrogen-bond basicity scale will be determine for various sulfur containing groups in molecules.

9405177 Headley结构不同的硫化物的氢键碱性能力将在Ar基质中确定，并通过理论计算确定。根据选定的硫碱和4-氟苯酚的红外光谱，通过比较氢化和未氢化配合物的光谱，对氢键配合物的振动模式进行了归属。4-氟苯酚与硫化物的氢键引起的O-H伸缩的相对波数位移(DNO-H)将被用来表示不同结构的硫化物的氢键碱性。对实验数据进行校正后，用从头算分子轨道计算来预测氢键络合物的光谱。这笔来自有机动力学项目的拨款支持了德克萨斯理工大学艾伦·海德利教授的工作。氢键是碱性原子和质子给体之间形成的弱键。这种类型的键在具有生物学意义的分子中相当重要。在这个研究项目中，将用红外光谱结合理论计算来研究硫原子和质子给体之间的氢键。将确定分子中各种含硫基团的氢键碱性标度。