Chlorine nuclear quadrupole coupling in chlorodifluoroacetyl chloride: Theory and experiment

G. S. Grubbs, C. T. Dewberry, A. King, W. Lin, W. C. Bailey, S. A. Cooke

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


A potential energy scan of chlorodifluoroacetyl chloride, CF2Cl-C(O)Cl, at the MP2/6-311+G(d) level of theory predicts stable gauche and trans conformers, with Egauche<Etrans. Ab initio calculations were made of approximate equilibrium structures of these and, on these structures, calculations were made of 35Cl and 37Cl nuclear quadrupole coupling constant tensors. Coupling constants here predicted, as well as rotational constants and molecular dipole moments, are applied to aid analyses of experimental microwave spectra. Chirped pulse Fourier transform microwave spectroscopy has been used to rapidly record the rotational spectra of four isotopologues of the title molecule, CClF2C(O)Cl, namely 35Cl35Cl, 35Cl37Cl, 37Cl35Cl, and 37Cl37Cl. Only the gauche conformer was observed under the experimental conditions. For the four isotopologues a total of 464, 219, 197, and 77 transitions have been recorded, respectively. With the exception of the 37Cl37Cl isotopologue sufficient data was available to determine all Cl quadrupole coupling tensors. Comparisons between the theoretical and experimental results are made.

Original languageEnglish (US)
Pages (from-to)127-134
Number of pages8
JournalJournal of molecular spectroscopy
Issue number2
StatePublished - Oct 2010

Bibliographical note

Funding Information:
This work has been supported by a National Science Foundation Chemistry Research Instrumentation and Facilities: Instrument Development (CRIF:ID) award, CHE-0820833 .

Copyright 2011 Elsevier B.V., All rights reserved.


  • Chlorine hyperfine structure
  • Chlorodifluoroacetyl chloride
  • Quantum chemistry
  • Rotational spectroscopy

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