Estudio teórico de la isomerización del ácido maleico en ácido fumárico: Un enfoque basado en el concepto de superficie de energía potencial

Translated title of the contribution: Theoretical study of the isomerization of maleic acid into fumaric acid: An approach based on the concept of potential energy surface

Ricardo Ugarte, Guillermo Salgado, Rolando Martinez, José Navarrete

Research output: Contribution to journalArticlepeer-review

Abstract

A comparative study based on potential energy surfaces (PES) of 2-butanedioic and hypothetic 2-butanedioic/HCl acids is useful for understanding the maleic acid isomerization. The PES enables locating conformers of minimum energy, intermediates of reactions and transition states. From contour diagrams, a set of possible reaction paths are depicted interconnecting the proposed structures. The study was carried out in absentia and in the presence of the catalyst (HCl), using an solvatation model provided by the Gaussian software package. Clearly, the effect of HCl is given by new reaction paths with lower energetic barriers in relation to the reaction without catalyzing.

Translated title of the contributionTheoretical study of the isomerization of maleic acid into fumaric acid: An approach based on the concept of potential energy surface
Original languagePortuguese
Pages (from-to)750-754
Number of pages5
JournalQuimica Nova
Volume33
Issue number3
DOIs
Publication statusPublished - 2010

ASJC Scopus subject areas

  • Chemistry(all)

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