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Proceedings Paper

VCD Spectrum Of 6,8-Dioxabicyclo[3.2.1]Octane: Comparison Of Experimental And Model Spectra
Author(s): Thomas Eggimann; Nan Ibrahim; Hal Wieser
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Paper Abstract

We report the measurement of the vibrational circular dichroism (VCD)1 and infrared absorption spectra of 6,8-dioxabicyclo[3.2.1]octane in the region 800 to 1500 cm-1. The observed bands are assigned with the guidance of a scaled ab initio 3-21G force field. VCD and absorption intensities were calculated using the fixed partial charge (FPC), charge flow (CF), and atomic polar tensor (APT) models.1 FPC yields correct signs but low absolute intensities for most of the observed VCD bands. Introduction of one CF parameter which allows charge flow along the C-0 bonds improves the FPC results remarkably and brings them close to the corresponding observed and APT intensities.

Paper Details

Date Published: 1 December 1989
PDF: 2 pages
Proc. SPIE 1145, 7th Intl Conf on Fourier Transform Spectroscopy, (1 December 1989); doi: 10.1117/12.969456
Show Author Affiliations
Thomas Eggimann, University of Calgary (Canada)
Nan Ibrahim, University of Calgary (Canada)
Hal Wieser, University of Calgary (Canada)

Published in SPIE Proceedings Vol. 1145:
7th Intl Conf on Fourier Transform Spectroscopy
David G. Cameron, Editor(s)

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