THEORETICAL STUDY OF THE ISOMERIZATION OF MALEIC ACID INTO FUMARIC ACID
The isomerization reaction of 2-butenedioic acid in gas phase has been studied using Hartree-Fock (HF), Meller-Plesset to 2nd order (MP2) and BLYP, B3LYP Density Functional Theory (DFT) levels of approximation. Potential energy surfaces (PES) of the singlet and triplet states of the molecule are con...
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| Autores principales: | , , |
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| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2011
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| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072011000200007 |
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