THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID

dc.creatorUGARTE,RICARDO
dc.creatorBUSTOS,CARLOS
dc.creatorMORENO-VILLOSLADA,IGNACIO
dc.date2011-01-01
dc.date.accessioned2017-03-07T16:38:17Z
dc.date.available2017-03-07T16:38:17Z
dc.identifierhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000200007
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/405025
dc.descriptionThe 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.
dc.formattext/html
dc.languageen
dc.publisherSociedad Chilena de Química
dc.sourceJournal of the Chilean Chemical Society v.56 n.2 2011
dc.subjectPotential energy surface
dc.subjectIsomerization Maleic acid
dc.subjectDFT calculations
dc.titleTHEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
dc.typeArtículos de revistas


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