Structure and weak hydrogen bonds in liquid acetaldehyde

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorCordeiro, Maria A. M.
dc.creatorCordeiro, João M. M.
dc.date2014-05-27T11:21:08Z
dc.date2016-10-25T18:19:49Z
dc.date2014-05-27T11:21:08Z
dc.date2016-10-25T18:19:49Z
dc.date2004-08-30
dc.date.accessioned2017-04-06T01:10:03Z
dc.date.available2017-04-06T01:10:03Z
dc.identifierJournal of the Brazilian Chemical Society, v. 15, n. 3, p. 351-357, 2004.
dc.identifier0103-5053
dc.identifierhttp://hdl.handle.net/11449/67833
dc.identifierhttp://acervodigital.unesp.br/handle/11449/67833
dc.identifier10.1590/S0103-50532004000300003
dc.identifierS0103-50532004000300003
dc.identifierWOS:000221883800002
dc.identifier2-s2.0-4143055954.pdf
dc.identifier2-s2.0-4143055954
dc.identifierhttp://dx.doi.org/10.1590/S0103-50532004000300003
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/889241
dc.descriptionMonte Carlo simulations have been performed to investigate the structure and hydrogen bonds formation in liquid acetaldehyde. An all atom model for the acetaldehyde have been optimized in the present work. Theoretical values obtained for heat of vaporisation and density of the liquid are in good agreement with experimental data. Graphics of radial distribution function indicate a well structured liquid compared to other similar dipolar organic liquids. Molecular mechanics minimization in gas phase leads to a trimer of very stable structure. The geometry of this complex is in very good agreement with the rdf. The shortest site-site correlation is between oxygen and the carbonyl hydrogen, suggesting that this correlation play a important role in the liquid structure and properties. The O⋯H average distance and the C-H⋯O angle obtained are characteristic of weak hydrogen bonds.
dc.languageeng
dc.relationJournal of the Brazilian Chemical Society
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectAcetaldehyde
dc.subjectLiquid structure
dc.subjectMonte Carlo simulation
dc.subjectWeak hydrogen bond
dc.subjectacetaldehyde
dc.subjectcarbonyl derivative
dc.subjecthydrogen
dc.subjectorganic compound
dc.subjectoxygen
dc.subjectatom
dc.subjectchemical structure
dc.subjectdensity
dc.subjectgas
dc.subjectgeometry
dc.subjectheat
dc.subjecthydrogen bond
dc.subjectliquid
dc.subjectmolecular mechanics
dc.subjectmolecular model
dc.subjectMonte Carlo method
dc.subjectvaporization
dc.titleStructure and weak hydrogen bonds in liquid acetaldehyde
dc.typeOtro


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