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C(SINGLE BOND)H(DOTTED BOND)O and N(SINGLE BOND)H(DOTTED BOND)O hydrogen bonds in liquid amides investigated by Monte Carlo simulation
1997; Wiley; Volume: 65; Issue: 5 Linguagem: Inglês
10.1002/(sici)1097-461x(1997)65
ISSN1097-461X
Autores Tópico(s)Crystallography and molecular interactions
ResumoInternational Journal of Quantum ChemistryVolume 65, Issue 5 p. 709-717 C(SINGLE BOND)H(DOTTED BOND)O and N(SINGLE BOND)H(DOTTED BOND)O hydrogen bonds in liquid amides investigated by Monte Carlo simulation João M. Marques Cordeiro, Corresponding Author João M. Marques Cordeiro Departamento de Fisica e Quimica, Faculdade de Engenharia de Ilha Solteira—UNESP, Av. Brasil, 56, 15.385-000, Ilha Solteira, SP, BrazilDepartamento de Fisica e Quimica, Faculdade de Engenharia de Ilha Solteira—UNESP, Av. Brasil, 56, 15.385-000, Ilha Solteira, SP, BrazilSearch for more papers by this author João M. Marques Cordeiro, Corresponding Author João M. Marques Cordeiro Departamento de Fisica e Quimica, Faculdade de Engenharia de Ilha Solteira—UNESP, Av. Brasil, 56, 15.385-000, Ilha Solteira, SP, BrazilDepartamento de Fisica e Quimica, Faculdade de Engenharia de Ilha Solteira—UNESP, Av. Brasil, 56, 15.385-000, Ilha Solteira, SP, BrazilSearch for more papers by this author First published: 06 December 1998 https://doi.org/10.1002/(SICI)1097-461X(1997)65:5 3.0.CO;2-UCitations: 40AboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinkedInRedditWechat Abstract Monte Carlo simulations of liquid formamide, N-methylformamide (MF), and N,N-dimethylformamide (DMF) have been performed in the isothermal and isobaric ensemble at 298 K and 1 atm, aiming to investigate the C(SINGLE BOND)H(DOTTED BOND)O and N(SINGLE BOND>H(DOTTED BOND)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(SINGLE BOND)H(DOTTED BOND)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(SINGLE BOND)H(DOTTED BOND)O hydrogen bond is greater in the MF than formamide. This could explain some anomalous properties verified in MF. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 709–717, 1997 Citing Literature Volume65, Issue5Special Issue: Proceedings of the International Symposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods1997Pages 709-717 RelatedInformation
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