Conformational stability of furfural in aqueous solution: the role of hydrogen bonding
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| Format: | Artículo científico |
| Langue: | en |
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Sociedade Brasileira de Física
2004
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| _version_ | 1876428491795202048 |
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| author | Roberto Rivelino |
| author_facet | Roberto Rivelino |
| contents | Conformational stability of furfural in aqueous solution: the role of hydrogen bonding Roberto Rivelino Sylvio Canuto Kaline Coutinho Física, Astronomía y Matemáticas The importance of hydration on the equilibrium involving internal rotation around carbon-carbon single bondis investigated for the furfural molecule dissolved in water. To analyze the solvent effects in stabilizing anypreferred conformation of furfural, we perform Monte Carlo (MC) NPT simulations corresponding to differentrotation angles of the carbonyl group. The hydrogen bonds formed between solute and solvent are also analyzedalong the conformational equilibrium. They are found to be equivalent, both in number and in binding energy,for all rotation angles. These results give a strong evidence that the conformational stability and the rotationbarrier of the furfural molecule in water relate to the bulk properties rater than solute-solvent hydrogen bonds. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434111 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| format | Artículo científico |
| id | redalyc_46434111 |
| institution | Redalyc |
| language | en |
| publishDate | 2004 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | Conformational stability of furfural in aqueous solution: the role of hydrogen bonding Roberto Rivelino Física, Astronomía y Matemáticas Conformational stability of furfural in aqueous solution: the role of hydrogen bonding Roberto Rivelino Sylvio Canuto Kaline Coutinho Física, Astronomía y Matemáticas The importance of hydration on the equilibrium involving internal rotation around carbon-carbon single bondis investigated for the furfural molecule dissolved in water. To analyze the solvent effects in stabilizing anypreferred conformation of furfural, we perform Monte Carlo (MC) NPT simulations corresponding to differentrotation angles of the carbonyl group. The hydrogen bonds formed between solute and solvent are also analyzedalong the conformational equilibrium. They are found to be equivalent, both in number and in binding energy,for all rotation angles. These results give a strong evidence that the conformational stability and the rotationbarrier of the furfural molecule in water relate to the bulk properties rater than solute-solvent hydrogen bonds. 2004 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46434111 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.1 Vol.34 |
| title | Conformational stability of furfural in aqueous solution: the role of hydrogen bonding |
| topic | Física, Astronomía y Matemáticas |
| url | https://www.redalyc.org/articulo.oa?id=46434111 |