The shape of perfluorobutyryl fluoride, C3F7COF, in the gas phase

G. S. Grubbs, C. T. Dewberry, S. A. Cooke, Wei Lin

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

The pure rotational spectrum of perfluorobutyryl fluoride, C 3F7COF, was measured using a pulsed nozzle, chirped pulse Fourier transform microwave spectrometer. A total of 280 transitions for the only observed conformer were recorded and analyzed. The rotational constants are A = 1397.4330(1) MHz, B = 619.17456(8) MHz, and C = 592.06831(8) MHz. Quantum chemical calculations and the spectral analysis indicate that the observed conformer is the skew-anti form with calculated dihedral angles ∠CCCO = 120°, and ∠CCCC ≈ 170°. Conformational differences between perfluorobutyryl fluoride, perfluorobutyryl chloride, butyryl fluoride and butyryl chloride are discussed.

Original languageEnglish (US)
Pages (from-to)190-193
Number of pages4
JournalJournal of Molecular Structure
Volume973
Issue number1-3
DOIs
StatePublished - Jun 2 2010

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation Chemistry Research Instrumentation and Facilities: Instrument Development (CRIF:ID) award, CHE-0820833. (to SAC). We thank Prof. Guido Verbeck for using his mass spectrometer to confirm the identity and purity of the sample gas used in this project.

Copyright:
Copyright 2010 Elsevier B.V., All rights reserved.

Keywords

  • Acyl halides
  • Chirped pulse
  • Microwave spectroscopy
  • Perfluorobutyryl fluoride

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