AB INITIO CALCULATION OF CONFORMATIONS AND INFRARED SPECTRA OF MESO AND RACEMIC 2,4-PENTANEDIOL
Loading...
Date
2000
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The 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.
Description
Author Institution: Department of Chemistry and Biochemistry, Baylor University; Department of Chemistry, Simon Bolivar University