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

9405177海德利的氢键碱性能力的结构不同 硫化物将在氩气基质中测定， 理论计算。从红外光谱选择 硫碱和4-氟苯酚的振动模式， 氢键复合物将根据以下条件进行分配： 氘和未氘的光谱比较 配合物相对波数位移（DnO-H） 对4-氟苯酚的O-H伸缩， 与硫化物的氢键将用于表示 不同结构硫化物的氢键碱性。 从头算分子轨道计算将用于 预测氢键复合物的光谱， 校准实验数据。 有机动力学计划的这笔赠款支持 德克萨斯理工大学的艾伦海德利教授的工作。 氢键是一种弱键， 和质子供体。这种类型的结合是相当可观的 在生物学分子中的重要性。在这 研究项目，硫原子之间的氢键， 质子供体将通过红外光谱进行研究， 结合理论计算。氢键 将确定各种硫的碱度标度 分子中含有基团的。

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.