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.
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.
Ouyang
J
J
Institute for Molecular Science, Okazaki, Aichi, Japan.
Yakushi
K
K
Kinoshita
T
T
Nanbu
N
N
Aoyagi
M
M
Misaki
Y
Y
Tanaka
K
K
D003460:Crystallization; D003517:Cyclopentanes / Q000737:chemistry*; D004563:Electrochemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D014732:Vibration
C471218:1,3,4,6-tetrathiapentalene-2,5-dione; C471217:2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene; D003517:Cyclopentanes; D013438:Sulfhydryl Compounds