| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2010: ¥2,210,000 (Direct Cost: ¥1,700,000、Indirect Cost: ¥510,000)
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| Research Abstract |
Infrared absorption spectra were observed for (1) radical cation, its dimer, and dication of2,5''-bis(methylthio)terthiophene and (2) radical cation of [3_4](1,2,4,5)cyclophane. The structures and vibrational properties (harmonic frequencies, vibrational patterns, and infrared intensities) were calculated for (1) the neutral molecule, radical cation and dication of 2,5''-bis(methylthio)terthiophene and (2) the neutral molecule and radical cation of [3_4](1,2,4,5)cyclophane by DFT method at B3LYP/6-311+G** level. We compared the observed infrared spectra with those calculated by DFT method and analyzed electron-molecular vibration interaction. The molecular vibrational modes which induce both intramolecular and intermolecular charge fluxes were observed with large infrared absorption intensities.
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