COMPLETE ASSIGNMENT OF THE VIBRATIONAL FUNDAMENTALS OF ZZ-1,4-DIFLUOROBUTADIENE.
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Date
1998
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Publisher
Ohio State University
Abstract
From infrared and Raman spectra a complete assignment was proposed for the 24 vibrational fundamentals of the ZZ (cis-cis) isomer of 1,4-difluorobutadiene, which is a centrosymmetric molecule of $C_{2h}$ symmetry. A few adjustments in this initial assignment were made on the basis of ab initio predictions of all the frequencies and the intensities in the infrared spectrum. The experimental assignments in $cm^{-1}$ are: $(a_{g}: R, pol; IR, -) 3088, 3047, 1676, 1410, 1247, 1133, 946, 750, 232; (a_{g}: R, -; IR, C-type bands) 914, 762, 330, 78; (b_{g}: R, dpol; IR, -) 897, 789, 559; (b_{u}: R, -; IR$, A/B-type bands) $3109, 3042, 1624, 1340, 1215, 1044, 649, 165$. These experimental values will be compared with the ab initio predictions, which were based on the hybrid density-functional theory/Hartree-Fock Adiabatic Connection Method (ACM) with use of a TZ2P basis set.
Description
Author Institution: Department of Chemistry, Oberlin College; The Lubrizol Corporation, 29400 Lakeland Blvd., Wickliffe, OH