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), Journal Name: Journal of Physical Chemistry; (USA) Vol. 93:18; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
Similar Records
Vibrational circular dichroism of deoxyoligonucleotides
Thermolysis of (1R,2R)-1,2-dideuteriocyclobutane. An application of vibrational circular dichroism to kinetic analysis
Related Subjects
100300 -- Synthetic Fuels-- Properties & Composition-- (1990-)
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400000* -- Chemistry
400201 -- Chemical & Physicochemical Properties
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
ALCOHOLS
CALCULATION METHODS
DATA ANALYSIS
DEUTERIUM
ETHANOL
FIELD THEORIES
HYDROGEN ISOTOPES
HYDROXY COMPOUNDS
INFRARED SPECTRA
ISOTOPE EFFECTS
ISOTOPES
LIGHT NUCLEI
NUCLEI
ODD-ODD NUCLEI
ORGANIC COMPOUNDS
QUANTUM FIELD THEORY
SPECTRA
STABLE ISOTOPES