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

Química Nova

Ricardo Ugarte²  Guillermo Salgado¹  Rolando Martinez¹  José Navarrete¹ 

[1] ,Universidad Austral de Chile Facultad de Ciencias Instituto de QuímicaValdivia,Chile

关键词: potencial energy surface;    isomerization;    maleic acid;   

DOI  :  10.1590/S0100-40422010000300048

来源: SciELO

【 摘 要 】

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.

【 授权许可】

CC BY-NC   
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