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Proceedings Paper

Thiadiazole derivatives with nonlinear optical properties
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Paper Abstract

Several potentially conducting polymers, optically nonlinear polymers, and biomaterials contain heterocyclic structures. Reduction of the energy band gap of a conjugated polymer is a topic of considerable interest due to the possible elimination of doping in the preparation of highly conductive polymers. Control of the energy gap value of a polymer by molecular design could modify its optical, electronic and optoelectronic properties. Thiadiazoles and their derivatives are the structural basis of some of these polymeric materials. The results of the calculation of the HOMO-LUMO gap, the dipole moment and polarizability of thiadiazole oligomers in vacuo and in the presence of solvents are reported. The calculations are based on density functional theory using a specially tailored model chemistry. The potential utility of these materials for the development of chemical sensors is discussed.

Paper Details

Date Published: 4 April 2005
PDF: 10 pages
Proc. SPIE 5724, Organic Photonic Materials and Devices VII, (4 April 2005); doi: 10.1117/12.582050
Show Author Affiliations
Alfredo Marquez-Lucero, Ctr. de Investigacion en Materiales Avanzados (Mexico)

Published in SPIE Proceedings Vol. 5724:
Organic Photonic Materials and Devices VII
James G. Grote; Toshikuni Kaino; Francois Kajzar, Editor(s)

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