Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of TRANS-HEXATRIENE-1-13C1

Details Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of TRANS-HEXATRIENE-1-13C1 Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of TRANS-HEXATRIENE-1-13C1

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..conferh07c&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

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Microwave

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Hexatriene-1-13C1 was synthesized by reaction of 2,4-pentadienal and (methyl-13C)-triphenylphosphonium iodide (Wittig reagent). The trans isomer was isolated by preparative gas chromatography, and the high-resolution (0.0015 Cm-1) infrared spectrum was recorded on a Bruker IFS 125HR instrument. The rotational structure in two C-type bands was analyzed. For this species the bands at 1010.7 and 893.740 Cm-1 yielded composite ground state rotational constants of A0 = 0.872820(1), B0 = 0.0435868(4), and C0 = 0.0415314(2) Cm-1. The ground state rotational constants for the 1-13C species were also predicted with Gaussian 03 software and the B3LYP/cc-pVTZ model. After scaling by the ratio of the observed and predicted ground state rotational constants for the normal species, the predicted ground state rotational constants for the 1-13C species agreed within 0.005 % with the observed values. Similar good agreement between observed and calculated values (0.016 %) was found for the three 13C species of the cis isomer. We conclude that ground state rotational constants for single heavy atom substitution can be calculated with adequate accuracy for use in determining semi-experimental equilibrium structures of small molecules. It will be unnecessary to synthesize the other two 13C species of trans-hexatriene.
R. D. Suenram, B. H. Pate, A. Lesarri, J. L. Neill, S. Shipman, R. A. Holmes, M. C. Leyden, N. C. Craig J. Phys. Chem. A 113, 1864-1868 (2009).

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