VCD Spectrum Of 6,8-Dioxabicyclo[3.2.1]Octane: Comparison Of Experimental And Model Spectra

Thomas Eggimann; Nan Ibrahim; Hal Wieser

doi:10.1117/12.969456

1 December 1989 VCD Spectrum Of 6,8-Dioxabicyclo[3.2.1]Octane: Comparison Of Experimental And Model Spectra

Thomas Eggimann, Nan Ibrahim, Hal Wieser

Proceedings Volume 1145, 7th Intl Conf on Fourier Transform Spectroscopy; (1989) https://doi.org/10.1117/12.969456
Event: Seventh International Conference on Fourier and Computerized Infrared Spectroscopy, 1989, Fairfax, VA, United States

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.

Citation Download Citation

Thomas Eggimann, Nan Ibrahim, and Hal Wieser "VCD Spectrum Of 6,8-Dioxabicyclo[3.2.1]Octane: Comparison Of Experimental And Model Spectra", Proc. SPIE 1145, 7th Intl Conf on Fourier Transform Spectroscopy, (1 December 1989); https://doi.org/10.1117/12.969456

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