THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID

The isomerization reaction of 2-butenedioic acid in gas phase has been studied using Hartree-Fock (HF), Meller-Plesset to 2nd order (MP2) and BLYP, B3LYP Density Functional Theory (DFT) levels of approximation. Potential energy surfaces (PES) of the singlet and triplet states of the molecule are con...

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Autores principales:	UGARTE,RICARDO, BUSTOS,CARLOS, MORENO-VILLOSLADA,IGNACIO
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2011
Materias:	Potential energy surface Isomerization Maleic acid DFT calculations
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000200007
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spelling	oai:scielo:S0717-970720110002000072011-09-01THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACIDUGARTE,RICARDOBUSTOS,CARLOSMORENO-VILLOSLADA,IGNACIO Potential energy surface Isomerization Maleic acid DFT calculations The isomerization reaction of 2-butenedioic acid in gas phase has been studied using Hartree-Fock (HF), Meller-Plesset to 2nd order (MP2) and BLYP, B3LYP Density Functional Theory (DFT) levels of approximation. Potential energy surfaces (PES) of the singlet and triplet states of the molecule are constructed in order to corroborate the hypothesis that the reaction proceeds by a non-adiabatic path. A total of ten stationary points (eight singlet and two triplet) were characterized as energy minima or saddle points. Thermochemical analysis of the triplet conformers and singlet most stable structures yields a value of the AH0 of activation for isomerization that is in good agreement with the expected results.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.56 n.2 20112011-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000200007en10.4067/S0717-97072011000200007
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	Potential energy surface Isomerization Maleic acid DFT calculations
spellingShingle	Potential energy surface Isomerization Maleic acid DFT calculations UGARTE,RICARDO BUSTOS,CARLOS MORENO-VILLOSLADA,IGNACIO THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
description	The isomerization reaction of 2-butenedioic acid in gas phase has been studied using Hartree-Fock (HF), Meller-Plesset to 2nd order (MP2) and BLYP, B3LYP Density Functional Theory (DFT) levels of approximation. Potential energy surfaces (PES) of the singlet and triplet states of the molecule are constructed in order to corroborate the hypothesis that the reaction proceeds by a non-adiabatic path. A total of ten stationary points (eight singlet and two triplet) were characterized as energy minima or saddle points. Thermochemical analysis of the triplet conformers and singlet most stable structures yields a value of the AH0 of activation for isomerization that is in good agreement with the expected results.
author	UGARTE,RICARDO BUSTOS,CARLOS MORENO-VILLOSLADA,IGNACIO
author_facet	UGARTE,RICARDO BUSTOS,CARLOS MORENO-VILLOSLADA,IGNACIO
author_sort	UGARTE,RICARDO
title	THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
title_short	THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
title_full	THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
title_fullStr	THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
title_full_unstemmed	THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
title_sort	theoretical study of the isomerization of maleic acid into fumaric acid
publisher	Sociedad Chilena de Química
publishDate	2011
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000200007
work_keys_str_mv	AT ugartericardo theoreticalstudyoftheisomerizationofmaleicacidintofumaricacid AT bustoscarlos theoreticalstudyoftheisomerizationofmaleicacidintofumaricacid AT morenovillosladaignacio theoreticalstudyoftheisomerizationofmaleicacidintofumaricacid
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THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID

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