dc.creator Craig, Norman C. en_US dc.date.accessioned 2010-07-12T14:11:04Z dc.date.available 2010-07-12T14:11:04Z dc.date.issued 2010 en_US dc.identifier 2010-TC-05 en_US dc.identifier.uri http://hdl.handle.net/1811/46244 dc.description Author Institution: Department of Chemistry and Biochemistry, Oberlin College, Oberlin, OH 44074 en_US dc.description.abstract Semi-experimental equilibrium structures are determined from ground state rotational constants derived from the analysis of rotational transitions in high-resolution spectra and from the quantum chemical calculation of spectroscopic alphas. In the full application of this method, spectra of numerous isotopic species must be investigated. Most of these isotopic species require specialized synthesis. We now propose focusing on the carbon atoms, for which microwave spectroscopy routinely yields spectra for polar molecules with $^{13}$C substitution in natural abundance. Needed spectroscopic alphas can be computed with Gaussian software. Application of the Kraitchman substitution relationships gives Cartesian coordinates for the carbon atoms and thence bond parameters for the carbon backbone. This method will be evaluated with ethylene, 1,1-difluoroethylene, 1,1-difluorocyclopropane, propene, and butadiene. The method will then be applied to {\em cis}-hexatriene and the two conformers of glycidol. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title A PROPOSAL FOR A GENERAL METHOD FOR DETERMINING SEMI-EXPERIMENTAL EQUILIBRIUM STRUCTURES OF CARBON ATOM BACKBONES en_US dc.type Article en_US dc.type Image en_US dc.type Presentation en_US
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