Microwave measurements of the tropolone-formic acid doubly hydrogen bonded dimer

Aaron M. Pejlovas, Agapito Serrato, Wei Lin, Stephen G. Kukolich

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

The microwave spectrum was measured for the doubly hydrogen bonded dimer formed between tropolone and formic acid. The predicted symmetry of this dimer was C2v(M), and it was expected that the concerted proton tunneling motion would be observed. After measuring 25 a- and b-type rotational transitions, no splittings which could be associated with a concerted double proton tunneling motion were observed. The calculated barrier to the proton tunneling motion is near 15 000 cm-1, which would likely make the tunneling frequencies too small to observe in the microwave spectra. The rotational and centrifugal distortion constants determined from the measured transitions were A = 2180.7186(98) MHz, B = 470.873 90(25) MHz, C = 387.689 84(22) MHz, DJ = 0.0100(14) kHz, DJK = 0.102(28) kHz, and DK = 13.2(81) kHz. The B3LYP/aug-cc-pVTZ calculated rotational constants were within 1% of the experimentally determined values.

Original languageEnglish (US)
Article number044306
JournalJournal of Chemical Physics
Volume144
Issue number4
DOIs
StatePublished - Jan 28 2016

ASJC Scopus subject areas

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

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