Theoretical investigation on regiochemically well-defined alkyl-substituted oligothiophenes

Maria Cristina dos Santos; J. Bohland-Filho

doi:10.1117/12.219555

15 September 1995 Theoretical investigation on regiochemically well-defined alkyl-substituted oligothiophenes

Maria Cristina dos Santos, J. Bohland-Filho

Proceedings Volume 2528, Optical and Photonic Applications of Electroactive and Conducting Polymers; (1995) https://doi.org/10.1117/12.219555
Event: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, 1995, San Diego, CA, United States

Abstract

A series of alkyl-substituted bithiophenes, terthiophenes, and sexithiophenes is theoretically investigated in the framework of semi-empirical quantum chemical calculations. Full geometry optimizations are performed to obtain the torsion energies of thiophene rings around the inter- ring bonds. Comparison among several semi-empirical techniques is presented. A dramatic dependence of torsion barriers as a function of substitution position is observed. These geometrical data are used to interpret the properties of the newly synthesized polymers, based on terthiophenes substituted in the edge rings as well as in the inner ring, that are reported in the literature. The influence of inter-chain coupling and solvent effects on the thermo- and solvatochromic properties of these materials also is investigated.

Citation Download Citation

Maria Cristina dos Santos and J. Bohland-Filho "Theoretical investigation on regiochemically well-defined alkyl-substituted oligothiophenes", Proc. SPIE 2528, Optical and Photonic Applications of Electroactive and Conducting Polymers, (15 September 1995); https://doi.org/10.1117/12.219555

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