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

Química Nova

Salgado, Guillermo¹  Ugarte, Ricardo¹  Universidad Austral de Chile, Valdivia, Chile¹  Navarrete, José¹  Martinez, Rolando¹  Universidade Andrés Bello¹  Educom, Santiago, Chile¹ 

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 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】

Unknown