Gas phase measurements of mono-fluoro-benzoic acids and the dimer of 3-fluoro-benzoic acid

Adam M. Daly, Spencer J. Carey, Aaron M. Pejlovas, Kexin Li, Lu Kang, Stephen G Kukolich

Research output: Contribution to journalArticle

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Abstract

The microwave spectrum of the mono-fluoro-benzoic acids, 2-fluoro-, 3-fluoro-, and 4-fluoro-benzoic acid have been measured in the frequency range of 4-14 GHz using a pulsed beam Fourier transform microwave spectrometer. Measured rotational transition lines were assigned and fit using a rigid rotor Hamiltonian. Assignments were made for 3 conformers of 2-fluorobenzoic acid, 2 conformers of 3-fluorobenzoic acid, and 1 conformer of 4-fluorobenzoic acid. Additionally, the gas phase homodimer of 3-fluorobenzoic acid was detected, and the spectra showed evidence of proton tunneling. Experimental rotational constants are A(0<sup>+</sup>) = 1151.8(5), B(0<sup>+</sup>) = 100.3(5), C(0<sup>+</sup>) = 87.64(3) MHz and A(0<sup>-</sup>) = 1152.2(5), B(0<sup>-</sup>) = 100.7(5), C(0<sup>-</sup>) = 88.85(3) MHz for the two ground vibrational states split by the proton tunneling motion. The tunneling splitting (ΔE) is approximately 560 MHz. This homodimer appears to be the largest carboxylic acid dimer observed with F-T microwave spectroscopy.

Original languageEnglish (US)
Article number144303
JournalThe Journal of Chemical Physics
Volume142
Issue number14
DOIs
StatePublished - Apr 14 2015

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Gas fuel measurement
Benzoic Acid
Phase measurement
Benzoates
benzoic acid
Dimers
Protons
Microwave spectrometers
Microwave spectroscopy
dimers
Rigid rotors
vapor phases
Hamiltonians
acids
Carboxylic Acids
Fourier transforms
Gases
Microwaves
microwave spectrometers
rigid rotors

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Gas phase measurements of mono-fluoro-benzoic acids and the dimer of 3-fluoro-benzoic acid. / Daly, Adam M.; Carey, Spencer J.; Pejlovas, Aaron M.; Li, Kexin; Kang, Lu; Kukolich, Stephen G.

In: The Journal of Chemical Physics, Vol. 142, No. 14, 144303, 14.04.2015.

Research output: Contribution to journalArticle

Daly, Adam M. ; Carey, Spencer J. ; Pejlovas, Aaron M. ; Li, Kexin ; Kang, Lu ; Kukolich, Stephen G. / Gas phase measurements of mono-fluoro-benzoic acids and the dimer of 3-fluoro-benzoic acid. In: The Journal of Chemical Physics. 2015 ; Vol. 142, No. 14.
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