Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br

B. E. Long; Garry S. Grubbs; J. D. Langridge; Stephen A. Cooke

doi:10.1016/j.molstruc.2012.02.064

Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br

B. E. Long
, Garry S. Grubbs
, J. D. Langridge
, Stephen A. Cooke

Missouri University of Science and Technology

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

Abstract

A chirped pulse Fourier transform microwave spectrometer was used to obtain pure rotational spectra for CF ₃ CF ₂ Cl between 8 GHz and 16 GHz, and for CF ₃ CF ₂ Br between 8 GHz and 14 GHz. in both cases rotational constants, quartic centrifugal distortion constants and chlorine/bromine nuclear electric quadrupole coupling tensors were obtained for the first time. For both compounds only the trans conformer was observed. Quantum chemical calculations have provided structures with rotational constants closely matching the experimental values. For CF ₃ CF ₂ Br the spectra collected were sufficiently strong that the C-13 isotopologues could be observed in natural abundance. Δ J = 2 transitions were observed in the rotational spectrum of CF ₃ CF ₂ Br, but were not observed in the spectrum for CF ₃ CF ₂ Cl.

Original language	American English
Journal	Journal of Molecular Structure
Volume	1023
DOIs	https://doi.org/10.1016/j.molstruc.2012.02.064
State	Published - Jan 1 2012

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Chemistry

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title = "Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br",

abstract = " A chirped pulse Fourier transform microwave spectrometer was used to obtain pure rotational spectra for CF 3 CF 2 Cl between 8 GHz and 16 GHz, and for CF 3 CF 2 Br between 8 GHz and 14 GHz. in both cases rotational constants, quartic centrifugal distortion constants and chlorine/bromine nuclear electric quadrupole coupling tensors were obtained for the first time. For both compounds only the trans conformer was observed. Quantum chemical calculations have provided structures with rotational constants closely matching the experimental values. For CF 3 CF 2 Br the spectra collected were sufficiently strong that the C-13 isotopologues could be observed in natural abundance. Δ J = 2 transitions were observed in the rotational spectrum of CF 3 CF 2 Br, but were not observed in the spectrum for CF 3 CF 2 Cl.",

author = "Long, \{B. E.\} and Grubbs, \{Garry S.\} and Langridge, \{J. D.\} and Cooke, \{Stephen A.\}",

year = "2012",

month = jan,

day = "1",

doi = "10.1016/j.molstruc.2012.02.064",

language = "American English",

volume = "1023",

journal = "Journal of Molecular Structure",

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TY - JOUR

T1 - Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br

AU - Long, B. E.

AU - Grubbs, Garry S.

AU - Langridge, J. D.

AU - Cooke, Stephen A.

PY - 2012/1/1

Y1 - 2012/1/1

N2 - A chirped pulse Fourier transform microwave spectrometer was used to obtain pure rotational spectra for CF 3 CF 2 Cl between 8 GHz and 16 GHz, and for CF 3 CF 2 Br between 8 GHz and 14 GHz. in both cases rotational constants, quartic centrifugal distortion constants and chlorine/bromine nuclear electric quadrupole coupling tensors were obtained for the first time. For both compounds only the trans conformer was observed. Quantum chemical calculations have provided structures with rotational constants closely matching the experimental values. For CF 3 CF 2 Br the spectra collected were sufficiently strong that the C-13 isotopologues could be observed in natural abundance. Δ J = 2 transitions were observed in the rotational spectrum of CF 3 CF 2 Br, but were not observed in the spectrum for CF 3 CF 2 Cl.

AB - A chirped pulse Fourier transform microwave spectrometer was used to obtain pure rotational spectra for CF 3 CF 2 Cl between 8 GHz and 16 GHz, and for CF 3 CF 2 Br between 8 GHz and 14 GHz. in both cases rotational constants, quartic centrifugal distortion constants and chlorine/bromine nuclear electric quadrupole coupling tensors were obtained for the first time. For both compounds only the trans conformer was observed. Quantum chemical calculations have provided structures with rotational constants closely matching the experimental values. For CF 3 CF 2 Br the spectra collected were sufficiently strong that the C-13 isotopologues could be observed in natural abundance. Δ J = 2 transitions were observed in the rotational spectrum of CF 3 CF 2 Br, but were not observed in the spectrum for CF 3 CF 2 Cl.

UR - https://scholarsmine.mst.edu/chem_facwork/2212

UR - https://doi.org/10.1016/j.molstruc.2012.02.064

U2 - 10.1016/j.molstruc.2012.02.064

DO - 10.1016/j.molstruc.2012.02.064

M3 - Article

VL - 1023

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

Rotational Spectra, Nuclear Quadrupole Coupling Tensors, and Structures for CF₃CF₂X, X=Cl, Br

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