Efficiency of the π conjugation in a novel family of α,α′-bisphenyl end-capped oligothiophenes by means of Raman spectroscopy

被引:69
作者
Castro, CM
Delgado, MCR
Hernández, V
Hotta, S
Casado, J
Navarrete, JTL [1 ]
机构
[1] Univ Malaga, Dept Quim Fis, E-29071 Malaga, Spain
[2] Natl Inst Mat & Chem Res, Japan Chem Innovat Inst, JRCHMM, Tsukuba, Ibaraki 3058565, Japan
关键词
D O I
10.1063/1.1479724
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The degree of pi conjugation in a novel series of molecular materials containing a central oligothiophene moiety of variable length, with its end alpha positions capped by phenyl groups (PnTP; n=1-4) is closely inspected by means of Fourier-transform infrared and Fourier-transform Raman spectroscopies in the neutral state as solids. Density functional theory quantum chemical calculations were performed for each co-oligomer, at the B3LYP/6-31G** level, to obtain the optimized molecular geometry and force field. The thermal stability of these oligothiophenes has been also investigated, at the molecular level, by recording infrared and Raman spectra at different temperatures between -170 degreesC and 160 degreesC. (C) 2002 American Institute of Physics.
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页码:10419 / 10427
页数:9
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