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

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.

Citation Download Citation

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

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available