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C - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulation

dc.contributor.authorCordeiro, João M. Marques [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-27T11:18:17Z
dc.date.available2014-05-27T11:18:17Z
dc.date.issued1997-12-01
dc.description.abstractMonte Carlo simulations of liquid formamide, N-methylformamide (MF), and N, N-dimethytformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C-H ⋯ O and N-H ⋯ O hydrogen bonds. The interaction energy was calculated using the classical 6-12 Lennard-Jones pairwise potential plus a Coulomb term on a rigid six-site molecular model with the potential parameters being optimized in this work. Theoretical values obtained for heat of vaporization and liquid densities are in good agreement with the experimental data. The radial distribution function [RDF, g(r)] obtained compare well with R-X diffraction data available. The RDF and molecular mechanics (MM2) minimization show that the C-H ⋯ O interaction has a significant role in the structure of the three liquids. These results are supported by ab initio calculations. This interaction is particularly important in the structure of MF. The intensity of the N - H ⋯ O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc.en
dc.description.affiliationDepartamento de Fisica Faculdade Engenharia Ilha Solteira UNESP, Av. Brasil, 56, 15385-000 Ilha Solteira, SP
dc.description.affiliationUnespDepartamento de Fisica Faculdade Engenharia Ilha Solteira UNESP, Av. Brasil, 56, 15385-000 Ilha Solteira, SP
dc.format.extent709-717
dc.identifierhttp://dx.doi.org/10.1002/(SICI)1097-461X(1997)65:5<709::AID-QUA37>3.0.CO;2-U
dc.identifierhttp://onlinelibrary.wiley.com/doi/10.1002/%28SICI%291097-461X%281997%2965:5%3C709::AID-QUA37%3E3.0.CO;2-U/abstract
dc.identifier.citationInternational Journal of Quantum Chemistry, v. 65, n. 5, p. 709-717, 1997.
dc.identifier.doi10.1002/(SICI)1097-461X(1997)65:5<709::AID-QUA37>3.0.CO;2-U
dc.identifier.issn0020-7608
dc.identifier.scopus2-s2.0-0041197496
dc.identifier.urihttp://hdl.handle.net/11449/65238
dc.language.isoeng
dc.relation.ispartofInternational Journal of Quantum Chemistry
dc.relation.ispartofjcr2.568
dc.relation.ispartofsjr1,003
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.subjectAmides
dc.subjectHydrogen bond
dc.subjectMonte Carlo simulation
dc.subjectRadial distribution functions
dc.titleC - H ⋯ 0 and N - H ⋯ 0 hydrogen bonds in liquid amides investigated by monte carlo simulationen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dspace.entity.typePublication
unesp.campusUniversidade Estadual Paulista (UNESP), Faculdade de Engenharia, Ilha Solteirapt
unesp.departmentFísica e Química - FEISpt

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