Atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone |
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Authors: | K V Berezin T V Krivokhizhina V V Nechaev |
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Institution: | (1) Chernyshevsky State University, Saratov, 410026, Russia |
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Abstract: | The structure, the frequencies of the normal vibrations, and the absolute intensities of the bands in the IR and Raman spectra of 9,10-anthraquinone and its four symmetrical isotopomers are calculated in terms of the DFT/B3LYP method with the 6-31G(d) basis set. The effective harmonic force field of 9,10-anthraquinone is found by the Pulay method. A technique for directly obtaining the effective force fields without using experimental data on the frequencies of fundamental vibrations is proposed. An atypical intensity distribution in the Raman spectrum of 9,10-anthraquinone between two totally symmetric A g and two nontotally symmetric B 3g vibrations is found. A new interpretation of these four experimentally observed vibrational Raman bands is proposed. |
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