THE VIBRATIONAL CIRCULAR DICHROISM SPECTRA OF 2-METHYLOXETAN AND 3-METHYLOXETAN-2, $2-D_{2}$

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1986

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Ohio State University

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The VCD spectra of the title compounds are reported in the region of 1600−800cm−1. The 3-21G harmonic ab initio force fields are determined by adjusting scaling factors to fit the observed infrared absorption and Raman spectra of the title compounds and several deuterated analogs. The VCD and infrared absorption intensities are obtained using the resulting force fields in conjunction with the fixed partial charge model. Discrepancies between observed and calculated intensities are rationalized in terms of vibrationally induced charge redistribution (charge flow) in certain modes.

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Address: Department of Chemistry, University of Calgary, Calgary, Alberta, T2N 1N4 Canada.


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http://hdl.handle.net/1811/16983

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989