ASYMMETRIC TOP CONTOUR SIMULATION AND VIBRATIONAL SPECTRA OF ISOPROPYL FORMATE
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Date
1988
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Ohio State University
Abstract
Isopropyl formate and four isotopically deuterated derivatives have been synthesized. The vapor, liquid, and solid (amorphous and crystalline) infrared $(25.10,000 cm^{-1})$ and Raman $(10,4000 cm^{-1})$ spectra have been recorded and interpreted for all five compounds with attention given to the presence of one or more conformers. Low temperature mid-infrared polarization experiments were used to facilitate assignments of various bonds. Previous investigations have suggested that the dominant conformer has a structure in which the COCH torsional angle is approximately 40. Using asymmetric top theory, the vapor phase contours for the carbony1 stretch of the $d_{0}$ compound and the isolated Lsopropy1 C-H stretch of the $d_{7}$ compound were simulated. These contours were compared to experiment in order to determine the identity of the conformers present in the vapor phase.
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Author Institution: Department of Chemistry, Texas A\&H University; Department of Chemistry, Texas A\&H University; Laboratorium Anorganische Scheikunde, Universiteit Antwerpen. Rijksuniversitair Centrum Antwerpen