THEORETICAL INVESTIGATIONS ON POSITIVE BIPOLARONIC DEFECTS IN OLIGOTHIOPHENES - STRUCTURES AND VIBRATIONAL-SPECTRA OF DOUBLY-CHARGED 2,2'-BITHIOPHENE AND 2,2'/5',''2-TERTHIOPHENE

被引:16
作者
EHRENDORFER, C [1 ]
KARPFEN, A [1 ]
机构
[1] UNIV VIENNA, INST THEORET CHEM & STRAHLENCHEM, A-1090 VIENNA, AUSTRIA
关键词
INFRARED SPECTROMETRY; RAMAN SPECTROMETRY; DICATIONS; OLIGOTHIOPHENES; SELF CONSISTENT FIELD CALCULATIONS;
D O I
10.1016/0924-2031(94)00031-B
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
We report the results of ab initio self consistent field (SCF) investigations on the structure and on the vibrational spectra of the dications (positive bipolarons) of 2,2'-bithiophene and 2,2':5',2''-terthiophene. The optimized geometry parameters, the vibrational frequencies, the infrared (IR) intensities and the Raman activities of the charged oligomers are compared to the corresponding properties of the neutral oligothiophenes. The structures of the dications are characterized by a quinonoid carbon backbone as opposed to the benzenoid carbon backbone of the neutral oligomers. In both the IR and the Raman spectra of the dications, we predict significantly enhanced intensities. This intensity enhancement is particularly strong in the IR spectra.
引用
收藏
页码:293 / 303
页数:11
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