Vibrational optical activity in deuteriated phenylethanes
Infrared, Raman, and vibrational circular dichroism (VCD) spectra have been recorded in the region 3100-2000 cm/sup -1/ for (S)-(+)-1-phenylethane-1-d/sub 1/, (S)-(+)-1-phenylethane-1,2-d/sub 2/, (S)-(+)-1-phenylethane-1,2,2-d/sub 3/, and (S)-(+)-1-phenylethane-1,2,2,2-d/sub 4/. From these spectra the authors have been able to assign fully the aliphatic CD and CH stretching vibrations in all four molecules. Using a harmonic force field which fits the observed frequencies, they have calculated the dipole and rotational strengths of these modes on the basis of the charge flow model. These calculations show that this model underestimates the VCD intensities of these stretching modes. However, the model can be improved through the introduction of polarization terms. Generally applicable analytical expressions for such terms are derived. When applied to the phenylethanes, they lead to the correct orders of magnitude for the rotational strengths.
- Research Organization:
- Univ. of Minnesota, Minneapolis (USA)
- OSTI ID:
- 6478633
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:11; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ALKANES
DEUTERIUM COMPOUNDS
DICHROISM
DIPOLE MOMENTS
ENERGY LEVELS
ETHANE
EXCITED STATES
HYDROCARBONS
HYDROGEN COMPOUNDS
INFRARED SPECTRA
ISOTOPE EFFECTS
ORGANIC COMPOUNDS
OSCILLATOR STRENGTHS
RAMAN SPECTRA
SPECTRA
VIBRATIONAL STATES