The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study
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| Format: | Artículo científico |
| Langue: | en |
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Sociedad Química de México
2008
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| _version_ | 1876441062706249728 |
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| author | José Zeferino Ramírez |
| author_facet | José Zeferino Ramírez |
| contents | The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study José Zeferino Ramírez Rubicelia Vargas Jorge Garza Multidisciplinaria (Ciencias Naturales y Exactas) DFT MP2 Hydrogen bond Formamide dimer Theoretical approach Quantum chemistry methods have been proven to be a veryuseful tool to study chemical systems stabilized by hydrogen bonds.The two theoretical methodologies most frequently used are theDensity Functional Theory (DFT), in its Kohn-Sham version, and thesecond order Møller-Plesset Perturbation Theory (MP2). Lately, manystudies have been focused on weak hydrogen bonds (binding energies< 4 kcal/mol) because such contacts might have a relevant role in themolecular ensemble. However, there are some results about this typeof interactions where the Kohn-Sham model and MP2 give differentanswers. By testing two exchange-correlation functionals, BLYP andB3LYP, we are proposing in this paper that such a discrepancy willhappen mainly when the hydrogen bond is far from the linearity; wepresent this hypothesis on the formamide dimer as an example. Wefound that, even when this dimer exhibits two hydrogen bonds (N-H...O) with moderate strength, the MP2 and the two exchange-correlationfunctionals, considered in this work, predict different potential energysurfaces when the geometrical parameters of the hydrogen bond aredistorted and a limited basis set is used 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552105 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| format | Artículo científico |
| id | redalyc_47552105 |
| institution | Redalyc |
| language | en |
| publishDate | 2008 |
| publisher | Sociedad Química de México |
| spellingShingle | The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study José Zeferino Ramírez Multidisciplinaria (Ciencias Naturales y Exactas) DFT MP2 Hydrogen bond Formamide dimer Theoretical approach The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study José Zeferino Ramírez Rubicelia Vargas Jorge Garza Multidisciplinaria (Ciencias Naturales y Exactas) DFT MP2 Hydrogen bond Formamide dimer Theoretical approach Quantum chemistry methods have been proven to be a veryuseful tool to study chemical systems stabilized by hydrogen bonds.The two theoretical methodologies most frequently used are theDensity Functional Theory (DFT), in its Kohn-Sham version, and thesecond order Møller-Plesset Perturbation Theory (MP2). Lately, manystudies have been focused on weak hydrogen bonds (binding energies< 4 kcal/mol) because such contacts might have a relevant role in themolecular ensemble. However, there are some results about this typeof interactions where the Kohn-Sham model and MP2 give differentanswers. By testing two exchange-correlation functionals, BLYP andB3LYP, we are proposing in this paper that such a discrepancy willhappen mainly when the hydrogen bond is far from the linearity; wepresent this hypothesis on the formamide dimer as an example. Wefound that, even when this dimer exhibits two hydrogen bonds (N-H...O) with moderate strength, the MP2 and the two exchange-correlationfunctionals, considered in this work, predict different potential energysurfaces when the geometrical parameters of the hydrogen bond aredistorted and a limited basis set is used 2008 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47552105 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.1 Vol.52 |
| title | The Role of the Linearity on the Hydrogen Bond in the Formamide Dimer: a BLYP, B3LYP, and MP2 Study |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) DFT MP2 Hydrogen bond Formamide dimer Theoretical approach |
| url | https://www.redalyc.org/articulo.oa?id=47552105 |