ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I

A series of heterocyclic alpha,beta´-unsaturated ketones containing thiophene and furan rings has been synthesized. By ab-initio methods the geometries have been optimized and the electronic density distributions of neutral molecules were determined. To that the Hartree Fock (HF 6-31G*) calculations...

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Autores principales:	BROVELLI,FRANCISCO, RIVAS,BERNABÉ L., BASAEZ,LUÍS
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2003
Materias:	alpha,beta-unsaturated ketones electrochemical oxidation-reduction ab-initio calculations electronic density molecular orbitals
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400022
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spelling	oai:scielo:S0717-970720030004000222004-04-26ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART IBROVELLI,FRANCISCORIVAS,BERNABÉ L.BASAEZ,LUÍS alpha,beta-unsaturated ketones electrochemical oxidation-reduction ab-initio calculations electronic density molecular orbitals A series of heterocyclic alpha,beta´-unsaturated ketones containing thiophene and furan rings has been synthesized. By ab-initio methods the geometries have been optimized and the electronic density distributions of neutral molecules were determined. To that the Hartree Fock (HF 6-31G*) calculations base were used. The electronic density distribution did not depend on the heteroatom type, however, there is a dependence of the group that acts as bridge. Moreover, the oxidation-reduction potentials of the molecules were determined by cyclic voltammetry on platinum electrodes. The electrochemical oxidation was irreversible and showed asymmetric peaks. This was explained by the simultaneous oxidation of the heterocyclic rings and the functional groups acting as bridge. The reduction of these species involves only the carbonyl groupinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.48 n.4 20032003-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400022en10.4067/S0717-97072003000400022
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	alpha,beta-unsaturated ketones electrochemical oxidation-reduction ab-initio calculations electronic density molecular orbitals
spellingShingle	alpha,beta-unsaturated ketones electrochemical oxidation-reduction ab-initio calculations electronic density molecular orbitals BROVELLI,FRANCISCO RIVAS,BERNABÉ L. BASAEZ,LUÍS ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
description	A series of heterocyclic alpha,beta´-unsaturated ketones containing thiophene and furan rings has been synthesized. By ab-initio methods the geometries have been optimized and the electronic density distributions of neutral molecules were determined. To that the Hartree Fock (HF 6-31G*) calculations base were used. The electronic density distribution did not depend on the heteroatom type, however, there is a dependence of the group that acts as bridge. Moreover, the oxidation-reduction potentials of the molecules were determined by cyclic voltammetry on platinum electrodes. The electrochemical oxidation was irreversible and showed asymmetric peaks. This was explained by the simultaneous oxidation of the heterocyclic rings and the functional groups acting as bridge. The reduction of these species involves only the carbonyl group
author	BROVELLI,FRANCISCO RIVAS,BERNABÉ L. BASAEZ,LUÍS
author_facet	BROVELLI,FRANCISCO RIVAS,BERNABÉ L. BASAEZ,LUÍS
author_sort	BROVELLI,FRANCISCO
title	ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
title_short	ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
title_full	ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
title_fullStr	ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
title_full_unstemmed	ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I
title_sort	electrochemical behavior of 1,3-dithienyl and difuryl propenone derivates: part i
publisher	Sociedad Chilena de Química
publishDate	2003
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072003000400022
work_keys_str_mv	AT brovellifrancisco electrochemicalbehaviorof13dithienylanddifurylpropenonederivatesparti AT rivasbernabel electrochemicalbehaviorof13dithienylanddifurylpropenonederivatesparti AT basaezluis electrochemicalbehaviorof13dithienylanddifurylpropenonederivatesparti
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ELECTROCHEMICAL BEHAVIOR OF 1,3-DITHIENYL AND DIFURYL PROPENONE DERIVATES: PART I

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