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Proceedings Paper

Vibrational-circular-dichroism spectra of alpha-pinene, beta-pinene, and nopinone
Author(s): Felix Maurer; Hal Wieser
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Paper Abstract

FT recorded vibrational circular dichroism (VCD) spectra of the title compounds (I to III) are reported for the region 800 - 1500 cm-1. They are interpreted based on observed absorption and Raman spectra, and ab initio force fields and intensities calculated at the 3 - 21 G level of theory. The VCD spectra are simulated with the semi-empirical models of atomic polar tensors (APT), fixed partial charges (FPC), and charge flow (CF) using one transferred charge flow parameter (CFP). The APT method satisfactorily reproduces the VCD band signs and relative intensities. The CF model is equally successful for most parts of the spectrum and considerably improves the FPC intensities for modes that involve C - O stretching.

Paper Details

Date Published: 1 March 1992
PDF: 2 pages
Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); doi: 10.1117/12.56403
Show Author Affiliations
Felix Maurer, Univ. of Calgary (Canada)
Hal Wieser, Univ. of Calgary (Canada)

Published in SPIE Proceedings Vol. 1575:
8th Intl Conf on Fourier Transform Spectroscopy
Herbert Michael Heise; Ernst Heiner Korte; Heinz W. Siesler, Editor(s)

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