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.
