title: 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.
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.
authors.affiliation: Institute for Molecular Science, Okazaki, Aichi, Japan.
authors.forename: J
authors.initials: J
authors.lastname: Ouyang
authors.forename: K
authors.initials: K
authors.lastname: Yakushi
authors.forename: T
authors.initials: T
authors.lastname: Kinoshita
authors.forename: N
authors.initials: N
authors.lastname: Nanbu
authors.forename: M
authors.initials: M
authors.lastname: Aoyagi
authors.forename: Y
authors.initials: Y
authors.lastname: Misaki
authors.forename: K
authors.initials: K
authors.lastname: Tanaka
mesh_terms: D003460:Crystallization; D003517:Cyclopentanes / Q000737:chemistry*; D004563:Electrochemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013438:Sulfhydryl Compounds / Q000737:chemistry*; D014732:Vibration
chemical_list: 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