Analysis Of The Rotational Structure In The High-resolution Ir Spectrum Of Trans-hexatriene-3-d1

Craig, Norman C.

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https://hdl.handle.net/2142/51166 Copy

Description

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

Issue Date

2014-06-18

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51166

DOI

https://doi.org/10.15278/isms.2014.WJ10

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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