A microwave and computational study of trifluoroacetic anhydride

Nathan Love; C. J. Smith; Anna K. Huff; Kenneth R. Leopold

doi:10.1016/j.jms.2019.111210

A microwave and computational study of trifluoroacetic anhydride

Nathan Love
, C. J. Smith
, Anna K. Huff
, Kenneth R. Leopold

Chemistry (Twin Cities)

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

3 Scopus citations

Abstract

The microwave spectrum of trifluoroacetic anhydride (CF₃COOCOCF₃) has been recorded by chirped-pulse and cavity Fourier transform microwave spectroscopy. A dense b-type spectrum containing several P, Q, and R branch progressions has been assigned and fit to the Watson A-reduced asymmetric rotor Hamiltonian. No evidence of tunneling or internal rotation of the CF₃ groups was observed. DFT calculations of the rotational constants are in good agreement with experimental results.

Original language	English (US)
Article number	111210
Journal	Journal of molecular spectroscopy
Volume	365
DOIs	https://doi.org/10.1016/j.jms.2019.111210
State	Published - Nov 2019

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (Grant No. CHE 1563324 ) and the Minnesota Supercomputing Institute . Appendix A

Funding Information:
This work was supported by the National Science Foundation (Grant No. CHE 1563324) and the Minnesota Supercomputing Institute.

Publisher Copyright:
© 2019 Elsevier Inc.

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10.1016/j.jms.2019.111210

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@article{38ff3076e62941eeb5d048ca5353516a,

title = "A microwave and computational study of trifluoroacetic anhydride",

abstract = "The microwave spectrum of trifluoroacetic anhydride (CF3COOCOCF3) has been recorded by chirped-pulse and cavity Fourier transform microwave spectroscopy. A dense b-type spectrum containing several P, Q, and R branch progressions has been assigned and fit to the Watson A-reduced asymmetric rotor Hamiltonian. No evidence of tunneling or internal rotation of the CF3 groups was observed. DFT calculations of the rotational constants are in good agreement with experimental results.",

author = "Nathan Love and Smith, \{C. J.\} and Huff, \{Anna K.\} and Leopold, \{Kenneth R.\}",

note = "Funding Information: This work was supported by the National Science Foundation (Grant No. CHE 1563324 ) and the Minnesota Supercomputing Institute . Appendix A Funding Information: This work was supported by the National Science Foundation (Grant No. CHE 1563324) and the Minnesota Supercomputing Institute. Publisher Copyright: {\textcopyright} 2019 Elsevier Inc.",

year = "2019",

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doi = "10.1016/j.jms.2019.111210",

language = "English (US)",

volume = "365",

journal = "Journal of molecular spectroscopy",

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T1 - A microwave and computational study of trifluoroacetic anhydride

AU - Love, Nathan

AU - Smith, C. J.

AU - Huff, Anna K.

AU - Leopold, Kenneth R.

N1 - Funding Information: This work was supported by the National Science Foundation (Grant No. CHE 1563324 ) and the Minnesota Supercomputing Institute . Appendix A Funding Information: This work was supported by the National Science Foundation (Grant No. CHE 1563324) and the Minnesota Supercomputing Institute. Publisher Copyright: © 2019 Elsevier Inc.

PY - 2019/11

Y1 - 2019/11

N2 - The microwave spectrum of trifluoroacetic anhydride (CF3COOCOCF3) has been recorded by chirped-pulse and cavity Fourier transform microwave spectroscopy. A dense b-type spectrum containing several P, Q, and R branch progressions has been assigned and fit to the Watson A-reduced asymmetric rotor Hamiltonian. No evidence of tunneling or internal rotation of the CF3 groups was observed. DFT calculations of the rotational constants are in good agreement with experimental results.

AB - The microwave spectrum of trifluoroacetic anhydride (CF3COOCOCF3) has been recorded by chirped-pulse and cavity Fourier transform microwave spectroscopy. A dense b-type spectrum containing several P, Q, and R branch progressions has been assigned and fit to the Watson A-reduced asymmetric rotor Hamiltonian. No evidence of tunneling or internal rotation of the CF3 groups was observed. DFT calculations of the rotational constants are in good agreement with experimental results.

UR - https://www.scopus.com/pages/publications/85073614119

UR - https://www.scopus.com/pages/publications/85073614119#tab=citedBy

U2 - 10.1016/j.jms.2019.111210

DO - 10.1016/j.jms.2019.111210

M3 - Article

AN - SCOPUS:85073614119

SN - 0022-2852

VL - 365

JO - Journal of molecular spectroscopy

JF - Journal of molecular spectroscopy

M1 - 111210

ER -

A microwave and computational study of trifluoroacetic anhydride

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