Vibrational-circular-dichroism spectra of alpha-pinene, beta-pinene, and nopinone

Felix Maurer; Hal Wieser

doi:10.1117/12.56403

1 March 1992 Vibrational-circular-dichroism spectra of alpha-pinene, beta-pinene, and nopinone

Felix Maurer, Hal Wieser

Author Affiliations +

Proceedings Volume 1575, 8th Intl Conf on Fourier Transform Spectroscopy; (1992) https://doi.org/10.1117/12.56403
Event: Eighth International Conference on Fourier Transform Spectroscopy, 1991, Lubeck-Travemunde, Germany

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.

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Felix Maurer and Hal Wieser "Vibrational-circular-dichroism spectra of alpha-pinene, beta-pinene, and nopinone", Proc. SPIE 1575, 8th Intl Conf on Fourier Transform Spectroscopy, (1 March 1992); https://doi.org/10.1117/12.56403

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