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Title: Microwave spectra and structure of the cyclopropanecarboxylic acid-formic acid dimer

The rotational spectrum of the cyclopropanecarboxylic acid–formic acid doubly hydrogen bonded dimer has been measured in the 4-11 GHz region using a Flygare-Balle type pulsed-beam Fourier transform microwave spectrometer. Rotational transitions were measured for the parent, four unique singly substituted {sup 13}C isotopologues, and a singly deuterated isotopologue. Splittings due to a possible concerted double proton tunneling motion were not observed. Rotational constants (A, B, and C) and centrifugal distortion constants (D{sub J} and D{sub JK}) were determined from the measured transitions for the dimer. The values of the rotational (in MHz) and centrifugal distortion constants (in kHz) for the parent isotopologue are A = 4045.4193(16), B = 740.583 80(14), C = 658.567 60(23), D{sub J} = 0.0499(16), and D{sub JK} = 0.108(14). A partial gas phase structure of the dimer was derived from the rotational constants of the measured isotopologues, previous structural work on each monomer units and results of the calculations.
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:
22489645
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 12; 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; DIMERS; FORMIC ACID; FOURIER TRANSFORMATION; HYDROGEN; MICROWAVE SPECTRA; MONOMERS; PROTONS; PULSES; TUNNEL EFFECT