Assignment of the in-plane molecular vibrations of the electron-donor molecule BDT-TTP based on polarized Raman and infrared spectra,in which BDT-TTP is 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene |
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Authors: | Ouyang J Yakushi K Kinoshita T Nanbu N Aoyagi M Misaki Y Tanaka K |
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Institution: | Institute for Molecular Science, Okazaki, Aichi, Japan. |
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Abstract: | Infrared and Raman spectra of 2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene (BDT-TTP) and 1,3,4,6-tetrathiapentalene-2,5-dione (TTP-DO) are reported. The vibrational modes of TTP-DO are assigned with the aid of the depolarization ratio of solution Raman spectra, polarized reflection spectra and polarized Raman spectra. A D2h symmetry is assumed for the BDT-TTP molecule and its in-plane fundamental vibrations are assigned with the aid of the polarization ratio and the correlation with TTP-DO, tetrathiafulvalene (TTF), tetramethyltetrathiafulvalene (TMTTF) and bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF). Normal coordinate calculation with a modified internal valence force field was carried out for the in-plane fundamental vibrations of TTP-DO and BDT-TTP. Ab initio calculations of the normal modes of BDT-TTP0 and BDT-TTP+ are compared with the empirical analysis. |
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