PMID- 12166736
OWN - NLM
STAT- MEDLINE
DCOM- 20030225
LR  - 20190922
IS  - 1386-1425 (Print)
IS  - 1386-1425 (Linking)
VI  - 58
IP  - 8
DP  - 2002 Jun
TI  - 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.
PG  - 1643-56
AB  - 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.
FAU - Ouyang, J
AU  - Ouyang J
AD  - Institute for Molecular Science, Okazaki, Aichi, Japan.
FAU - Yakushi, K
AU  - Yakushi K
FAU - Kinoshita, T
AU  - Kinoshita T
FAU - Nanbu, N
AU  - Nanbu N
FAU - Aoyagi, M
AU  - Aoyagi M
FAU - Misaki, Y
AU  - Misaki Y
FAU - Tanaka, K
AU  - Tanaka K
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - England
TA  - Spectrochim Acta A Mol Biomol Spectrosc
JT  - Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
JID - 9602533
RN  - 0 (1,3,4,6-tetrathiapentalene-2,5-dione)
RN  - 0 (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalene)
RN  - 0 (Cyclopentanes)
RN  - 0 (Sulfhydryl Compounds)
SB  - IM
MH  - Crystallization
MH  - Cyclopentanes/*chemistry
MH  - Electrochemistry
MH  - Spectroscopy, Fourier Transform Infrared
MH  - Spectrum Analysis, Raman
MH  - Sulfhydryl Compounds/*chemistry
MH  - Vibration
EDAT- 2002/08/09 10:00
MHDA- 2003/02/26 04:00
CRDT- 2002/08/09 10:00
PHST- 2002/08/09 10:00 [pubmed]
PHST- 2003/02/26 04:00 [medline]
PHST- 2002/08/09 10:00 [entrez]
AID - S1386-1425(01)00623-0 [pii]
AID - 10.1016/s1386-1425(01)00623-0 [doi]
PST - ppublish
SO  - Spectrochim Acta A Mol Biomol Spectrosc. 2002 Jun;58(8):1643-56. doi: 
      10.1016/s1386-1425(01)00623-0.