Calculations of the infrared and vibrational circular dichroism spectra of ethanol and its deuterated isotopomers
- Boston Univ., MA (USA)
- Univ. of Massachusetts, Boston (USA)
The scaled quantum mechanical force field method together with the Stephens formalism for the evaluation of rotational strengths has been used to calculate infrared and vibrational circular dichroism (VCD) spectra of ethanol and its deuterated isotopomers. For the IR spectra, agreement between the calculated and experimental spectra is extremely good; the root-mean-square deviation between the calculated and experimental frequencies for all 12 isotopomers is 15 cm{sup {minus}1}. The calculated VCD spectra are also in good agreement with the experimental ones when the evaluation of the rotational strengths is carried out using the distributed origin gauge. Both the IR and VCD results confirm the earlier conjecture that the gauche conformer predominates over the trans, even though the trans has a slightly lower SCF energy.
- OSTI ID:
- 6985942
- Journal Information:
- Journal of Physical Chemistry; (USA), Vol. 93:18; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
10 SYNTHETIC FUELS
ETHANOL
ISOTOPE EFFECTS
CALCULATION METHODS
DATA ANALYSIS
DEUTERIUM
INFRARED SPECTRA
QUANTUM FIELD THEORY
ALCOHOLS
FIELD THEORIES
HYDROGEN ISOTOPES
HYDROXY COMPOUNDS
ISOTOPES
LIGHT NUCLEI
NUCLEI
ODD-ODD NUCLEI
ORGANIC COMPOUNDS
SPECTRA
STABLE ISOTOPES
400000* - Chemistry
400201 - Chemical & Physicochemical Properties
100300 - Synthetic Fuels- Properties & Composition- (1990-)
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation