Microwave measurements of the spectra and molecular structure for the monoenolic tautomer of 1,2- cyclohexanedione

Aaron M. Pejlovas, Michael Barfield, Stephen G Kukolich

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The microwave spectrum for the monoenolic tautomer of 1,2-cyclohexanedione was measured in the 4-14 GHz regime using a pulsed-beam Fourier transform (PBFT), Flygare-Balle-type microwave spectrometer. The molecular structure and moments of inertia were initially calculated using Gaussian 09 using MP2 and 6-311++G∗∗ basis sets, and these calculations were used to predict the rotational constants and microwave spectra. Rotational transition frequencies were measured and used to determine rotational constants (A, B, and C) and centrifugal distortion constants (DJ and DK). The rotational constants for the parent isotopologue, one singly substituted deuterium and six singly substituted 13C isotopologues, were used in a least-squares fit to determine gas-phase structural parameters for this molecule. All hydrogen atoms were held fixed to the calculated positions, as well as the carbon atoms at positions 1 and 10 and the oxygen atoms at positions 6 and 7. The rotational constants for the parent isotopologue are A = 3161.6006(12), B = 2101.5426(3), and C = 1320.7976(4) MHz. The distortion constants obtained from the fit are DJ = 0.0436 and DK = 0.436 kHz. Structural parameters from the MP2 calculations are in fair agreement with the measured parameters.

Original languageEnglish (US)
Pages (from-to)1464-1468
Number of pages5
JournalJournal of Physical Chemistry A
Volume119
Issue number9
DOIs
StatePublished - Mar 5 2015

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Microwave measurement
tautomers
Molecular structure
molecular structure
microwaves
Atoms
Microwave spectrometers
Microwaves
Deuterium
microwave spectra
Hydrogen
Fourier transforms
Carbon
Gases
Oxygen
microwave spectrometers
Molecules
moments of inertia
1,2-cyclohexanedione
deuterium

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Microwave measurements of the spectra and molecular structure for the monoenolic tautomer of 1,2- cyclohexanedione. / Pejlovas, Aaron M.; Barfield, Michael; Kukolich, Stephen G.

In: Journal of Physical Chemistry A, Vol. 119, No. 9, 05.03.2015, p. 1464-1468.

Research output: Contribution to journalArticle

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