Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane

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Title:Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane
Creators:
Bouř, Petr
Baumruk, Vladimír
Hanzlíková, Jana
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 62, 9, pp. 1384-1395
Uncontrolled Keywords:<i>Ab initio</i> calculations, Raman optical activity

Abstract

Raman scattering and Raman optical activity (ROA) spectra of α-pinene and <i>trans</i>-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 <i>ab initio </i>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.

Title:Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane
Creators:
Bouř, Petr
Baumruk, Vladimír
Hanzlíková, Jana
Uncontrolled Keywords:<i>Ab initio</i> calculations, Raman optical activity
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:62
Number:9
Page Range:pp. 1384-1395
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19971384UNSPECIFIED
ID Code:1214
Item Type:Article
Deposited On:06 Feb 2009 17:07
Last Modified:06 Feb 2009 16:07

Citation

Bouř, Petr; Baumruk, Vladimír; Hanzlíková, Jana (1997) Measurement and Calculation of the Raman Optical Activity of α-Pinene and trans-Pinane. Collection of Czechoslovak Chemical Communications, 62 (9). pp. 1384-1395. ISSN 0010-0765

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