Collect. Czech. Chem. Commun.
1997, 62, 1384-1395
https://doi.org/10.1135/cccc19971384
Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane
Petr Bouřa, Vladimír Baumrukb and Jana Hanzlíkováb
a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic,166 10 Prague 6, Czech Republic
b Institute of Physics, Charles University, 121 16 Prague 2, Czech Republic
Abstract
Raman scattering and Raman optical activity (ROA) spectra of α-pinene and trans-pinane were measured for both enantiomers. The experiment was performed on a newly built, fully computer-controlled backscattering incident circular polarization ROA instrument. High-quality spectra were obtained and interpreted on the basis of ab initio quantum chemical calculations. Excellent agreement between the calculated and observed spectra was observed in the mid IR region. An approximate distributed origin gauge model for calculation of the polarization tensors was proposed. The shapes of ROA spectra calculated with this model are similar to those obtained with conventional, computationally more demanding ROA computations.
Keywords: Raman optical activity; Ab initio calculations.
