A microwave and computational study of trifluoroacetic anhydride

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

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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 languageEnglish (US)
Article number111210
JournalJournal of molecular spectroscopy
Volume365
DOIs
StatePublished - 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

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