Estudio teórico de la isomerización del ácido maleico en ácido fumárico: un enfoque basado en el concepto de superficie de energía potencial Theoretical study of the isomerization of maleic acid into fumaric acid: an approach based on the concept of potential energy surface

• Main Authors: Ricardo Ugarte, Guillermo Salgado, Rolando Martinez, José Navarrete
• Format: Article
• Language: English
• Published: Sociedade Brasileira de Química 2010-01-01
• Series: Química Nova
• Subjects: potencial energy surface; isomerization; maleic acid
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000300048

<abstract language="eng">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.