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

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

doi:10.1016/j.molstruc.2010.03.069

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

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

9 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 language	English (US)
Pages (from-to)	190-193
Number of pages	4
Journal	Journal of Molecular Structure
Volume	973
Issue number	1-3
DOIs	https://doi.org/10.1016/j.molstruc.2010.03.069
State	Published - 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

Publisher link

10.1016/j.molstruc.2010.03.069

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@article{b9e02ce3af984b7097d4cdeb0395c4cd,

title = "The shape of perfluorobutyryl fluoride, C3F7COF, in the gas phase",

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.",

keywords = "Acyl halides, Chirped pulse, Microwave spectroscopy, Perfluorobutyryl fluoride",

author = "Grubbs, {G. S.} and Dewberry, {C. T.} and Cooke, {S. A.} and Wei Lin",

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.",

year = "2010",

month = jun,

day = "2",

doi = "10.1016/j.molstruc.2010.03.069",

language = "English (US)",

volume = "973",

pages = "190--193",

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T1 - The shape of perfluorobutyryl fluoride, C3F7COF, in the gas phase

AU - Grubbs, G. S.

AU - Dewberry, C. T.

AU - Cooke, S. A.

AU - Lin, Wei

N1 - 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.

PY - 2010/6/2

Y1 - 2010/6/2

N2 - 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.

AB - 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.

KW - Acyl halides

KW - Chirped pulse

KW - Microwave spectroscopy

KW - Perfluorobutyryl fluoride

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