Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1405581 | Journal of Molecular Structure | 2012 | 7 Pages |
Abstract
Mixtures of trans-hexatriene-1,1-d2, -cis-1-d1, and -trans-1-d1 have been synthesized. Anharmonic frequencies and harmonic intensities were predicted with the B3LYP/cc-pVTZ model for the out-of-plane (aâ³) modes of the three isotopologues. Assignments are proposed for most of the aâ³ vibrational modes above 500Â cmâ1. Ground state (GS) rotational constants have been determined for the 1,1-d2 and cis-1-d1 species from the analysis of rotational structure of C-type bands in the high-resolution (0.0015Â cmâ1) infrared spectra in a mixture of the three isotopologues. The GS constants for the 1,1-d2 species are A0Â =Â 0.8018850(6), B0Â =Â 0.0418540(6), and C0Â =Â 0.0397997(4) cmâ1. The GS constants for the cis-1-d1 species are A0Â =Â 0.809388(1), B0Â =Â 0.043532(2), and C0Â =Â 0.041320(1) cmâ1. Small inertial defects confirm planarity for both species. These ground state rotational constants are intended for use in determining a semiexperimental equilibrium structure and evaluating the influence of chain length on Ï-electron delocalization in polyenes.
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Authors
Norman C. Craig, Hannah A. Fuson, Hengfeng Tian, Thomas A. Blake,