Estudio teórico de la isomerización del ácido maleico en ácido fumárico: un enfoque basado en el concepto de superficie de energía potencial
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Fecha
2010
Profesor/a Guía
Facultad/escuela
Idioma
es
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Sociedade Brasileira de Química
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Licencia CC
Licencia CC
Resumen
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.
Notas
Indexación: Web of Science; Scielo
Palabras clave
Potencial energy surface, Isomerization, Maleic acid
Citación
Quím. Nova vol.33 no.3 São Paulo 2010