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Journal of Spectroscopy and Dynamics 2014, 4: 11
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Research Article
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A bond polarizability interpretation of the Raman optical activity intensity: The case study of S 1-amino,2-propanol
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GuozhenWua, PeijieWangb
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a State Key Laboratory of Low-Dimensional Quantum Physics, Department of Physics, Tsinghua University, Beijing 100084, China
b The Beijing Key Laboratory for Nano-Photonics and Nano-Structure, Department of Physics, Capital Normal University, Beijing 100048, China
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Abstract |
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The Raman and Raman optical activity (ROA) intensities calculated by Gaussian09W software are analyzed by our semi-classical bond polarizability algorithm to interpret their physical significance. Our algorithm enables the extraction of the charges disturbed on the individual bonds from the Raman mode intensities. As a case study of S 1-amino 2-propanol, we found that during Raman excitation, charges are more aggregated on its O-H bond. The ROA mechanism based on the coupling between the electric and magnetic dipoles predicts that those bonds less parallel to the O-H bond will acquire more chiral activity. This is confirmed by our bond polarizability analysis. Our approach offers a classical way to comprehend the ROA phenomenon.
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Keywords |
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Raman intensity; Raman optical activity; Bond polarizability interpretation; S 1-amino 2-propanol
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