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dc.creatorReynolds, D. L.en_US
dc.creatorMina-Camilde, N.en_US
dc.creatorManzanares, Carlos E.en_US
dc.creatorHernandez, A. J.en_US
dc.creatorSalazar, Mary C.en_US
dc.date.accessioned2006-06-15T19:55:05Z
dc.date.available2006-06-15T19:55:05Z
dc.date.issued2000en_US
dc.identifier2000-ME-04en_US
dc.identifier.urihttp://hdl.handle.net/1811/19649
dc.descriptionAuthor Institution: Department of Chemistry and Biochemistry, Baylor University; Department of Chemistry, Simon Bolivar Universityen_US
dc.description.abstractThe infrared spectra of meso-2,4-pentanediol and racemic-2,4-pentanediol were measured in an argon isolated matrix at 20 K. The absorptions were obtained using a low temperature cryostat and a Fourier transform infrared spectrophotometer. The meso and racemic forms of the diol were separated by means of a spinning band distillation column. Ab initio molecular orbital calculations were performed to obtain the equilibrium geometry, vibrational frequencies, force fields, and infrared intensities. The calculations were done at the Hartree-Fock level using 6-31++$G^{\ast\ast}$ basis set.en_US
dc.format.extent82172 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO CALCULATION OF CONFORMATIONS AND INFRARED SPECTRA OF MESO AND RACEMIC 2,4-PENTANEDIOLen_US
dc.typearticleen_US


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