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Title: Microwave measurements of the tropolone–formic acid doubly hydrogen bonded dimer

The microwave spectrum was measured for the doubly hydrogen bonded dimer formed between tropolone and formic acid. The predicted symmetry of this dimer was C{sub 2v}(M), and it was expected that the concerted proton tunneling motion would be observed. After measuring 25 a- and b-type rotational transitions, no splittings which could be associated with a concerted double proton tunneling motion were observed. The calculated barrier to the proton tunneling motion is near 15 000 cm{sup −1}, which would likely make the tunneling frequencies too small to observe in the microwave spectra. The rotational and centrifugal distortion constants determined from the measured transitions were A = 2180.7186(98) MHz, B = 470.873 90(25) MHz, C = 387.689 84(22) MHz, D{sub J} = 0.0100(14) kHz, D{sub JK} = 0.102(28) kHz, and D{sub K} = 13.2(81) kHz. The B3LYP/aug-cc-pVTZ calculated rotational constants were within 1% of the experimentally determined values.
Authors:
;  [1] ; ;  [2]
  1. Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721 (United States)
  2. Department of Chemistry, University of Texas Rio Grande Valley, Brownsville, Texas 78520 (United States)
Publication Date:
OSTI Identifier:
22493693
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:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AROMATICS; DIMERS; FORMIC ACID; HYDROGEN; KHZ RANGE; MHZ RANGE; MICROWAVE RADIATION; MICROWAVE SPECTRA; PROTONS; ROTATIONAL STATES; SYMMETRY; TUNNEL EFFECT