ANALYSIS OF A C-TYPE BAND IN THE HIGH-RESOLUTION INFRARED SPECTRUM OF TRANS,TRANS-1,4-DIFLUOROBUTADIENE
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Date
2001
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Publisher
Ohio State University
Abstract
A high-resolution $(0.0018 cm^{-1})$ infrared spectrum has been recorded for the C-type band ($a_{u}$) for CH out-of-plane flapping at $934 cm^{-1}$ of trans,trans-1,4-difluorobutadiene (ttDFBD). Considerable progress has been made in analyzing the rotational structure of this band despite hot band structure and numerous perturbations. Assigned series extend from $K_{a}^{\prime\prime}$ of 4 to 28 in the R branch and $K_{a}^{\prime\prime} = 6$ to 30 in the P branch. Pertubations due to Coriolis coupling occur for $K_{a}^{\prime} = 4, 11, 16, 24$, and 28, for which perturbing states are suggested. More than 1150 ground state combination differences have been fitted to a Watson-type Hamiltonian to give $A = 1.0507503(7)$, $B = 0.0389679(5)$, and $C= 0.0375835(4) cm^{-1}$ for the ground state of this near-prolate top, which has $k = -0.9973$. The goal is to obtain a structure for ttDFBD as part of a study of the three isomers of DFBD, in which the cis effect is observed.
Description
Author Institution: Physikalisch-Chemisches Institut, Oberlin College; Department of Chemistry, Oberlin College; Department of Chemistry, Justus-Liebig-Universit\""at