ANALYSIS OF ROTATIONAL STRUCTURE IN THREE C-TYPE BANDS IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF TRANS-1,3,5-HEXATRIENE
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Date
2007
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Publisher
Ohio State University
Abstract
We seek a semi-experimental equilibrium structure for {\em trans}-1,3,5-hextatriene, which should show structural evidence for increased pi-electron delocalization in comparison with butadiene. Despite the marginal resolution in the spectrum of {\em trans}-hexatriene, rotational structure of three C-type bands of trans-hexatriene in the high-resolution infrared spectrum (0.0015 cm$^{-1}$) has been analyzed as a first step. Strong bands are at 1010.95 and 901.910 cm$^{-1}$; a weaker band is at 683.45 cm$^{-1}$. The most extensive analysis was for the band at 901.910 cm$^{-1}$. The composite fit of 1628 ground state combination differences from the three bands gave the ground state rotational constants of {\em A} = 0.8742480(7), {\em B} = 0.0446600(10), and {\em C} = 0.0425099(8) cm$^{-1}$. For this near-symmetric top, $\kappa$ = -0.99483. Procedures for synthesizing needed isotopomers are being explored.
Description
Author Institution: Department of Chemistry and Biochemistry, Oberlin College,; Oberlin, OH 44074; Environmental and Molecular Sciences Laboratory, Pacific; Northwest National Laboratory, P.O. Box 999, Mail Stop K8-88,; Richland, WA 99352