Vibrational-circular-dichroism spectra of five methyl-substituted 6,8-dioxabicyclo[3.2.1]octanes

Thomas Eggimann; Hal Wieser

doi:10.1117/12.56402

1 March 1992 Vibrational-circular-dichroism spectra of five methyl-substituted 6,8-dioxabicyclo[3.2.1]octanes

Thomas Eggimann, Hal Wieser

Proceedings Volume 1575, 8th Intl Conf on Fourier Transform Spectroscopy; (1992) https://doi.org/10.1117/12.56402
Event: Eighth International Conference on Fourier Transform Spectroscopy, 1991, Lubeck-Travemunde, Germany

Abstract

The vibrational circular dichroism (VCD) spectra of the title compounds were recorded in the range of 800 - 1500 cm-1 using a Nicolet 8000 FT-IR interferometer. They were assigned based on observed absorption spectra, calculated frequencies using scaled ab initio 3 - 21 G force fields, and 3 - 21 G atomic polar tensor (APT) intensities. To interpret the observed VCD features fixed partial charge (FPC), charge flow (CF) and APT intensities were used. APT reproduces the VCD intensities reasonably well. Complete matrices of STO-3G Mulliken charge flow parameters (CFPs) augmenting FPC-VCD intensities revealed charge flow governed modes and certain inadequacies of the CF model.

Citation Download Citation

Thomas Eggimann and Hal Wieser "Vibrational-circular-dichroism spectra of five methyl-substituted 6,8-dioxabicyclo[3.2.1]octanes", Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); https://doi.org/10.1117/12.56402

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