Resumo

VIVAS-REYES, Ricardo; ANAYA, Jorge  e  MERCADO, Luz. THEORETICAL STUDY TO EVALUATE POLYFURAN ELECTRICAL CONDUCTIVITY AND THE SUBSTITUENT EFFECTS ON THE POLYMERIC CHAIN. Rev.Colomb.Quim. [online]. 2008, vol.37, n.1, pp.21-29. ISSN 0120-2804.

DFT/B3LYP/6-31G (d) calculations were carried out on a series of molecules of furan and substituted furan to observe the type of variables that affect the conductivity of these molecules. In order to propose and design new molecules and its possible properties. The Ionization potential (IP), band-gap (HOMO-LUMO), electronic affinity (EA), was related with its conductivity. It was also shown how change the length of the olygomers bond when the number of the rings is changed from two to four, six and eight.

Palavras-chave : Conducting polymer; Furan; AM1; DFT; band gap; Ionization potential; electronic affinity; quantum chemistry.

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