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Title: Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy

Rotationally resolved fluorescence excitation spectra of the origin bands in the S{sub 1}←S{sub 0} transition of 2-tolunitrile (2TN) and 3-tolunitrile (3TN) have been recorded in the collision-free environment of a molecular beam. Analyses of these data provide the rotational constants of each molecule and the potential energy curves governing the internal rotation of the attached methyl groups in both electronic states. 2TN exhibits much larger barriers along this coordinate than 3TN. Interestingly, the electronic transition dipole moment in both molecules is markedly influenced by the position of the attached methyl group rather than the position of the cyano group; possible reasons for this intriguing behavior are discussed.
Authors:
;  [1] ; ; ;  [2] ;  [3] ;  [4]
  1. División de Ciencias e Ingenierías, Universidad de Guanajuato, León, Guanajuato 37150, México (Mexico)
  2. Institut für Physikalische Chemie, Heinrich-Heine-Universität, 40225 Düsseldorf (Germany)
  3. Department of Chemistry, Winston-Salem State University, Winston-Salem, North Carolina 27110 (United States)
  4. Department of Chemistry, University of Vermont, Burlington, Vermont 05405 (United States)
Publication Date:
OSTI Identifier:
22493690
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; DIAGRAMS; DIPOLE MOMENTS; EXCITATION; FLUORESCENCE; FLUORESCENCE SPECTROSCOPY; METHYL RADICALS; MOLECULAR BEAMS; MOLECULES; NITRILES; POTENTIAL ENERGY