Physics
Scientific paper
Jun 1998
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998aipc..430..723f&link_type=abstract
The eleventh international conference on fourier transform spectroscopy. AIP Conference Proceedings, Volume 430, pp. 723-725 (1
Physics
Ab Initio Calculations, Optical Activity, Optical Rotation, Circular Dichroism, Bond Strengths, Dissociation Energies
Scientific paper
Vibrational circular dichroism (VCD) spectra of chiral α-hydroxy acids and related molecules have been investigated in the hydrogen stretching and midinfrared regions to probe factors influencing the VCD intensity of methine and hydroxyl stretching and bending motions. Ab initio calculations were carried out to identify low energy conformers and to calculate VCD intensity with the vibronic coupling VCD theory, utilizing DFT normal modes and geometry. Large methine stretching VCD intensity was correlated with the presence of an oxygen at the chiral center in conjunction with an O=C-C*-O dihedral angle near 0°. Vibrational transition current density plots for the methine stretch in deuteriated methyl lactate reveal angular and circulatory charge flow consistent with the positive rotational strength for the S-enantiomer.
Freedman Teresa B.
Gigante Denise
Lee Eunah
Nafie Laurence A.
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