Document Type

Article

Publication Date

1-28-2016

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.

Comments

© 2016 the authors. Original published version available at http://doi.org/10.1063/1.4940775.

Pejlovas, A., Serrato, A., Lin, R., et al. Microwave Measurements of the Tropolone-Formic Acid Doubly Hydrogen Bonded Dimer. Journal of Chemical Physics 2016, vol. 144, article no. 44306.

Publication Title

Journal of Chemical Physics

DOI

10.1063/1.4940775

Included in

Chemistry Commons

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