Valence force field for thiophene and its deuterium and methyl derivatives

Journal Article · Mon Sep 01 04:00:00 EDT 1969 · J. Mol. Spectrosc.; (United States)

DOI:https://doi.org/10.1016/0022-2852(69)90374-9· OSTI ID:7219964

Scott, D W

To obtain reliable vibrational assignments for use in statistical thermodynamic calculations, a valence force field was derived from 300 observed vibrational wavenumbers of thiophene, 8 deuterium derivatives, and 6 methyl derivatives. Of the 45 force constants, 25 were adjusted to fit the a/sub 1/, b/sub 1/ and a' fundamentals; 14 were adjusted to fit the a/sub 2/, b/sub 2/, and a'' fundamentals; and 6 pertaining to the methyl group were transferred from other molecules. The mean deviation of the calculated wavenumbers from the observed ones was 7.3 cm/sup -1/ or 0.73% for the a/sub 1/, b/sub 1/ and a' species and 2.6 cm/sup -1/ or 046% for the a/sub 2/, b/sub 2/, and a'' species. A vibrational assignment proposed in the literature for the parent compound was substantiated, and reliable vibrational assignments were obtained for the two monomethyl and four dimethyl derivatives.

• Research Organization: Bureau of Mines, Bartlesville, OK
• OSTI ID: 7219964
• Journal Information: J. Mol. Spectrosc.; (United States), Journal Name: J. Mol. Spectrosc.; (United States) Vol. 31:3; ISSN JMOSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301* -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
BINDING ENERGY
DEUTERIUM COMPOUNDS
ENERGY
ENERGY LEVELS
EXCITED STATES
HETEROCYCLIC COMPOUNDS
HYDROGEN COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHYSICAL PROPERTIES
THERMODYNAMIC PROPERTIES
THIOPHENE
VIBRATIONAL STATES