The rotational spectrum of trifluoromethyl isocyanate
Authors:
- Jacek Koput,
- W. Stahl,
- N. Heineking,
- G. Pawelke,
- B. Steger,
- D. Christen
Abstract
The rotational spectrum of trifluoromethyl isocyanate, CF3NCO, in the ground vibrational state has been measured in the region 3-15 GHz using a molecular beam Fourier transform spectrometer. The spectrum was analyzed using two theoretical models: the model of a semirigid molecule with internal rotation of the trifluoromethyl group and the quasi-symmetric-top model. The nuclear hyperfine structure of 32 a-type J + 1 ← J rotational transitions, with J = 0 to 3, arising from molecules in two sublevels of the ground torsional state was analyzed, yielding values of all the nonvanishing quadrupole coupling constants. The spectroscopic parameters of trifluoromethyl isocyanate were determined, and the molecule was found to be a nearly prolate symmetric rotor with the rotational constants A = 5675 MHz, B = 1752.524 MHz, and C = 1746.132 MHz. The barrier to internal rotation of the trifluoromethyl group was found to be 48 cm-1. Some of the structural parameters were determined from the rotational constants. In addition, the values of the molecular parameters were estimated in ab initio calculations. © 1994 Academic Press, Inc.
- Record ID
- UAM9c9c4828186544dba2707f2fa3eb0939
- Author
- Journal series
- Journal of Molecular Spectroscopy, ISSN 0022-2852
- Issue year
- 1994
- Vol
- 168
- Pages
- 323-332
- ASJC Classification
- ; ;
- DOI
- DOI:10.1006/jmsp.1994.1281 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 8; = 8; : 1999 = 0.981; : 2006 (2 years) = 1.260 - 2007 (5 years) =1.157
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAM9c9c4828186544dba2707f2fa3eb0939/
- URN
urn:amu-prod:UAM9c9c4828186544dba2707f2fa3eb0939
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or PerishOpening in a new tab system.