Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico
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| Format: | Artículo científico |
| Language: | es |
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Sociedad Mexicana de Física A.C.
2015
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| author | S.F. Figueredo |
| author_facet | S.F. Figueredo |
| contents | Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico S.F. Figueredo A.E. Ensuncho J.M. López Física, Astronomía y Matemáticas hydrogen bond interaction energy simulated annealing Delocalization energy In this work, potential energy surface (PES) of cis-trans and trans-trans formic acid dimers has been sampled using a modified version of annealing simulated method, and the geometries, interaction energies and delocalization energies were calculated at MP2/6-311++G(3df,2p) level of theory. In our findings, the interaction energy had deviations of up to 38.0% if basis set superposition error (BSSE) and zero-point energy (ZPE) are not taken in account. Also, for the hydrogen bond formation, we calculated delocalization energy of proton donor - proton acceptor interaction, being -64.4 kcal mol¡1 the minimum value for delocalization energy of the most stable dimer. Generally, delocalization energies diminished with increasing of hydrogen bond length, and particularly, a reasonable correlation coefficient was found for ln[E(2)] as a exponential function of the hydrogen bond length. In addition, we have found a good correlation between interaction energies and delocalization energies: high values of E(2)tot correspond to the most exergonic interaction energies. This finding allowed approximate the interaction energy as function of total delocalization energy of hydrogen bonds in formic acid dimers. 2015 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57036862005 es http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.2 Vol.61 |
| format | Artículo científico |
| id | redalyc_57036862005 |
| institution | Redalyc |
| language | es |
| publishDate | 2015 |
| publisher | Sociedad Mexicana de Física A.C. |
| spellingShingle | Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico S.F. Figueredo Física, Astronomía y Matemáticas hydrogen bond interaction energy simulated annealing Delocalization energy Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico S.F. Figueredo A.E. Ensuncho J.M. López Física, Astronomía y Matemáticas hydrogen bond interaction energy simulated annealing Delocalization energy In this work, potential energy surface (PES) of cis-trans and trans-trans formic acid dimers has been sampled using a modified version of annealing simulated method, and the geometries, interaction energies and delocalization energies were calculated at MP2/6-311++G(3df,2p) level of theory. In our findings, the interaction energy had deviations of up to 38.0% if basis set superposition error (BSSE) and zero-point energy (ZPE) are not taken in account. Also, for the hydrogen bond formation, we calculated delocalization energy of proton donor - proton acceptor interaction, being -64.4 kcal mol¡1 the minimum value for delocalization energy of the most stable dimer. Generally, delocalization energies diminished with increasing of hydrogen bond length, and particularly, a reasonable correlation coefficient was found for ln[E(2)] as a exponential function of the hydrogen bond length. In addition, we have found a good correlation between interaction energies and delocalization energies: high values of E(2)tot correspond to the most exergonic interaction energies. This finding allowed approximate the interaction energy as function of total delocalization energy of hydrogen bonds in formic acid dimers. 2015 artículo científico 0035-001X https://www.redalyc.org/articulo.oa?id=57036862005 es http://www.redalyc.org/revista.oa?id=570 Revista Mexicana de Física application/pdf Sociedad Mexicana de Física A.C. Revista Mexicana de Física (México) Num.2 Vol.61 |
| title | Estudio computacional de las energías de interacción de dímeros cis-trans y trans-trans del ácido fórmico |
| topic | Física, Astronomía y Matemáticas hydrogen bond interaction energy simulated annealing Delocalization energy |
| url | https://www.redalyc.org/articulo.oa?id=57036862005 |