The Shape of Perfluorobutyryl Fluoride, C₃F₇COF, in the Gas Phase

Garry S. Grubbs; Christopher T. Dewberry; Stephen A. Cooke; Wei Lin

doi:10.1016/j.molstruc.2010.03.069

The Shape of Perfluorobutyryl Fluoride, C₃F₇COF, in the Gas Phase

Garry S. Grubbs
, Christopher T. Dewberry
, Stephen A. Cooke
, Wei Lin

Missouri University of Science and Technology

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

Abstract

The pure rotational spectrum of perfluorobutyryl fluoride, C ₃ F ₇ COF, 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	American English
Journal	Journal of Molecular Structure
Volume	973
DOIs	https://doi.org/10.1016/j.molstruc.2010.03.069
State	Published - Jan 1 2010

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Chemistry

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title = "The Shape of Perfluorobutyryl Fluoride, C₃F₇COF, in the Gas Phase",

abstract = " The pure rotational spectrum of perfluorobutyryl fluoride, C 3 F 7 COF, 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.",

author = "Grubbs, \{Garry S.\} and Dewberry, \{Christopher T.\} and Cooke, \{Stephen A.\} and Wei Lin",

year = "2010",

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

language = "American English",

volume = "973",

journal = "Journal of Molecular Structure",

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TY - JOUR

T1 - The Shape of Perfluorobutyryl Fluoride, C₃F₇COF, in the Gas Phase

AU - Grubbs, Garry S.

AU - Dewberry, Christopher T.

AU - Cooke, Stephen A.

AU - Lin, Wei

PY - 2010/1/1

Y1 - 2010/1/1

N2 - The pure rotational spectrum of perfluorobutyryl fluoride, C 3 F 7 COF, 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 3 F 7 COF, 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.

UR - https://scholarsmine.mst.edu/chem_facwork/2211

UR - https://doi.org/10.1016/j.molstruc.2010.03.069

U2 - 10.1016/j.molstruc.2010.03.069

DO - 10.1016/j.molstruc.2010.03.069

M3 - Article

VL - 973

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

The Shape of Perfluorobutyryl Fluoride, C₃F₇COF, in the Gas Phase

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