Calculations of the infrared and vibrational circular dichroism spectra of ethanol and its deuterated isotopomers

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 c...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1989-09, Vol.93 (18), p.6632-6637
Main Authors: Dothe, Hoang, Lowe, Marian A, Alper, Joseph S
Format: Article
Language:English
Subjects:
10 SYNTHETIC FUELS
100300 - Synthetic Fuels- Properties & Composition- (1990-)
400000 - Chemistry
400201 - Chemical & Physicochemical Properties
400202 - Isotope Effects, Isotope Exchange, & Isotope Separation
ALCOHOLS
Atomic and molecular physics
CALCULATION METHODS
DATA ANALYSIS
DEUTERIUM
ETHANOL
Exact sciences and technology
FIELD THEORIES
HYDROGEN ISOTOPES
HYDROXY COMPOUNDS
INFRARED SPECTRA
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
Molecular properties and interactions with photons
Molecular spectra
NUCLEI
ODD-ODD NUCLEI
ORGANIC COMPOUNDS
Physics
QUANTUM FIELD THEORY
SPECTRA
STABLE ISOTOPES
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Summary: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.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100355a013