Structure and barrier to methyl group internal rotation for (CF 3)2CFCF2OCH3 and its isomer n -C4F9OCH3 (HFE-7100)

G. S. Grubbs; S. A. Cooke

doi:10.1021/jp110390y

Structure and barrier to methyl group internal rotation for (CF ₃)₂CFCF₂OCH₃ and its isomer n -C₄F₉OCH₃ (HFE-7100)

G. S. Grubbs
, S. A. Cooke

School of Natural Sciences & Social Sciences

Purchase College

University of North Texas

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

14 Scopus citations

Abstract

The hydrofluoroether C₄F₉OCH₃ (methoxynonafluorobutane, HFE-7100) has been studied by chirped pulse Fourier transform microwave spectroscopy as vapor from the liquid participates in a supersonic expansion of argon. Two isomers are present, (CF₃) ₂CFCF₂OCH₃ and n-C₄F ₉OCH₃, and in each case the rotational spectra of only one, dominating, conformer has been assigned. Rotational constants, centrifugal distortion constants, and barriers to methyl group internal rotation for the observed species have been experimentally determined for the first time. We note that Rays asymmetry parameter for the (CF₃)₂CFCF ₂OCH₃ isomer is 0.007 083(1), indicating almost "perfect" asymmetry. Also, electronic structure calculations show an extremely short C(frame)-O ether bond length of 1.337 Å

Original language	English
Pages (from-to)	1086-1091
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	115
Issue number	6
DOIs	https://doi.org/10.1021/jp110390y
State	Published - Feb 17 2011

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title = "Structure and barrier to methyl group internal rotation for (CF 3)2CFCF2OCH3 and its isomer n -C4F9OCH3 (HFE-7100)",

abstract = "The hydrofluoroether C4F9OCH3 (methoxynonafluorobutane, HFE-7100) has been studied by chirped pulse Fourier transform microwave spectroscopy as vapor from the liquid participates in a supersonic expansion of argon. Two isomers are present, (CF3) 2CFCF2OCH3 and n-C4F 9OCH3, and in each case the rotational spectra of only one, dominating, conformer has been assigned. Rotational constants, centrifugal distortion constants, and barriers to methyl group internal rotation for the observed species have been experimentally determined for the first time. We note that Rays asymmetry parameter for the (CF3)2CFCF 2OCH3 isomer is 0.007 083(1), indicating almost {"}perfect{"} asymmetry. Also, electronic structure calculations show an extremely short C(frame)-O ether bond length of 1.337 {\AA}",

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T1 - Structure and barrier to methyl group internal rotation for (CF 3)2CFCF2OCH3 and its isomer n -C4F9OCH3 (HFE-7100)

AU - Grubbs, G. S.

AU - Cooke, S. A.

PY - 2011/2/17

Y1 - 2011/2/17

N2 - The hydrofluoroether C4F9OCH3 (methoxynonafluorobutane, HFE-7100) has been studied by chirped pulse Fourier transform microwave spectroscopy as vapor from the liquid participates in a supersonic expansion of argon. Two isomers are present, (CF3) 2CFCF2OCH3 and n-C4F 9OCH3, and in each case the rotational spectra of only one, dominating, conformer has been assigned. Rotational constants, centrifugal distortion constants, and barriers to methyl group internal rotation for the observed species have been experimentally determined for the first time. We note that Rays asymmetry parameter for the (CF3)2CFCF 2OCH3 isomer is 0.007 083(1), indicating almost "perfect" asymmetry. Also, electronic structure calculations show an extremely short C(frame)-O ether bond length of 1.337 Å

AB - The hydrofluoroether C4F9OCH3 (methoxynonafluorobutane, HFE-7100) has been studied by chirped pulse Fourier transform microwave spectroscopy as vapor from the liquid participates in a supersonic expansion of argon. Two isomers are present, (CF3) 2CFCF2OCH3 and n-C4F 9OCH3, and in each case the rotational spectra of only one, dominating, conformer has been assigned. Rotational constants, centrifugal distortion constants, and barriers to methyl group internal rotation for the observed species have been experimentally determined for the first time. We note that Rays asymmetry parameter for the (CF3)2CFCF 2OCH3 isomer is 0.007 083(1), indicating almost "perfect" asymmetry. Also, electronic structure calculations show an extremely short C(frame)-O ether bond length of 1.337 Å

UR - https://www.scopus.com/pages/publications/79951519748

U2 - 10.1021/jp110390y

DO - 10.1021/jp110390y

M3 - Article

SN - 1089-5639

VL - 115

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JO - Journal of Physical Chemistry A

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IS - 6

ER -

Structure and barrier to methyl group internal rotation for (CF ₃)₂CFCF₂OCH₃ and its isomer n -C₄F₉OCH₃ (HFE-7100)

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