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 Title: Analysis Of The Rotational Structure In The High-resolution Ir Spectrum Of Trans-hexatriene-3-d1 Author(s): Craig, Norman C. Contributor(s): Blake, Thomas A.; Chen, Yihui Subject(s): Structure determination Abstract: For use in determining the semiexperimental structure of {\em trans}-hexatriene, its 3-{\em d}$_1$ isotopologue has been synthesized and the high-resolution (0.0015 cm$^{-1}$) IR spectrum has been recorded. The rotational structure in four C-type bands has been analyzed. These bands are for $\nu$$_{26} at 997.4, \nu$$_{28}$ at 908.8, $\nu$$_{29} at 902.2, and \nu$$_{32}$ at 678.6 cm$^{-1}$, which are all out-of-plane modes. Ground state rotational constants are {\em A}$_0$ = 0.7952226(8), {\em B}$_0$ = 0.0446149(7), and {\em C}$_0$ = 0.0422661(4) cm$^{-1}$. The inertial defect is –0.2009 amu {\AA}$^{2}$, which confirms planarity for this molecular species. The ultimate intent of this investigation is to evaluate the degree to which the “C=C” bonds are lengthened and the sp$^2$–sp$^2$ “C–C” bonds are shortened in comparison with localized bonds and with butadiene. Issue Date: 2014-06-18 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Craig, N.C.; Blake, T.; Chen, Y. ANALYSIS OF THE ROTATIONAL STRUCTURE IN THE HIGH-RESOLUTION IR SPECTRUM OF trans-HEXATRIENE-3-d1. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WJ10 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/51166 DOI: 10.15278/isms.2014.WJ10 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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