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Type: Artigo de periódico
Title: Electronic Structure Of 9-anthryl-oligothiophenes
Author: Dos Santos M.C.
Silva-Filho D.A.
Abstract: In this paper we report on electronic and geometrical structures of ground and first excited states of 9-Anthryl-oligothiophenes. Geometrical parameters and potential energy curves were obtained from ab initio calculations. The Hartree-Fock theory using a 3-21G* basis set was employed to determine ground state conformations whereas CI-Singles methodology, with the same basis set, was used to obtain first excited state geometries. The effect of the anthracene end-substituent in the geometrical and spectroscopical properties of oligothiophenes is examined. A ZINDO/S analysis performed on the optimized structures for the ground and excited states is also reported.
Rights: fechado
Identifier DOI: 10.1016/S0379-6779(00)01062-6
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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