Theoretical study of the isomerization of maleic acid into fumaric acid: an approach based on the concept of potential energy surface

Quimica nova

Navarrete, José¹  Ugarte, Ricardo²  Salgado, Guillermo³  Martinez, Rolando³ 

[1] Educom, Santiago, Chile;Universidad Austral de Chile, Valdivia, Chile;Universidade Andrés Bello

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

DOI  :  10.1590/S0100-40422010000300048

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 摘 要 】

A comparative studybased on potential energy surfaces (PES) of 2-butanedioic and hypothetic 2-butanedioic/HClacids is useful for understanding the maleic acid isomerization. The PES enableslocating conformers of minimum energy, intermediates of reactions and transitionstates. From contour diagrams, a set of possible reaction paths are depictedinterconnecting the proposed structures. The study was carried out in absentiaand in the presence of the catalyst (HCl), using an solvatation model providedby the Gaussian software package. Clearly, the effect of HCl is given by newreaction paths with lower energetic barriers in relation to the reaction withoutcatalyzing.

【 授权许可】

CC BY