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
<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 a...
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Sociedade Brasileira de Química
2010-01-01
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doaj-8495d0a0749240028d69a2e7bdf2b83f2020-11-25T01:24:56ZengSociedade Brasileira de QuímicaQuímica Nova0100-40421678-70642010-01-0133375075410.1590/S0100-40422010000300048Estudio 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 surfaceRicardo UgarteGuillermo SalgadoRolando MartinezJosé Navarrete<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.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000300048potencial energy surfaceisomerizationmaleic acid |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Ricardo Ugarte Guillermo Salgado Rolando Martinez José Navarrete |
spellingShingle |
Ricardo Ugarte Guillermo Salgado Rolando Martinez José Navarrete 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 Química Nova potencial energy surface isomerization maleic acid |
author_facet |
Ricardo Ugarte Guillermo Salgado Rolando Martinez José Navarrete |
author_sort |
Ricardo Ugarte |
title |
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 |
title_short |
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 |
title_full |
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 |
title_fullStr |
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 |
title_full_unstemmed |
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 |
title_sort |
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 |
publisher |
Sociedade Brasileira de Química |
series |
Química Nova |
issn |
0100-4042 1678-7064 |
publishDate |
2010-01-01 |
description |
<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. |
topic |
potencial energy surface isomerization maleic acid |
url |
http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422010000300048 |
work_keys_str_mv |
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