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Title: Spectroscopic study on deuterated benzenes. I. Microwave spectra and molecular structure in the ground state

We observed microwave absorption spectra of some deuterated benzenes and accurately determined the rotational constants of all H/D isotopomers in the ground vibrational state. Using synthetic analysis assuming that all bond angles are 120°, the mean bond lengths were obtained to be r{sub 0}(C–C) = 1.3971 Å and r{sub 0}(C–H) = r{sub 0}(C–D) = 1.0805 Å. It has been concluded that the effect of deuterium substitution on the molecular structure is negligibly small and that the mean bond lengths of C–H and C–D are identical unlike small aliphatic hydrocarbons, in which r{sub 0}(C–D) is about 5 mÅ shorter than r{sub 0}(C–H). It is considered that anharmonicity is very small in the C–H stretching vibration of aromatic hydrocarbons.
Authors:
; ;  [1] ; ;  [2]
  1. Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502 (Japan)
  2. Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, Komaba, Meguro-ku, Tokyo 153-8902 (Japan)
Publication Date:
OSTI Identifier:
22493402
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 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; BENZENE; BOND ANGLE; BOND LENGTHS; DEUTERIUM; GROUND STATES; MICROWAVE RADIATION; MICROWAVE SPECTRA; MOLECULAR STRUCTURE; ROTATIONAL STATES; VIBRATIONAL STATES