Structure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorMarques Cordeiro, Joao Manuel
dc.date2014-05-20T13:29:31Z
dc.date2016-10-25T16:48:52Z
dc.date2014-05-20T13:29:31Z
dc.date2016-10-25T16:48:52Z
dc.date2007-02-01
dc.date.accessioned2017-04-05T20:14:19Z
dc.date.available2017-04-05T20:14:19Z
dc.identifierPhysics and Chemistry of Liquids. Abingdon: Taylor & Francis Ltd, v. 45, n. 1, p. 31-39, 2007.
dc.identifier0031-9104
dc.identifierhttp://hdl.handle.net/11449/9984
dc.identifierhttp://acervodigital.unesp.br/handle/11449/9984
dc.identifier10.1080/00319100600941748
dc.identifierWOS:000244667600005
dc.identifierhttp://dx.doi.org/10.1080/00319100600941748
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/857988
dc.descriptionThe structure of acetone and dimethyl sulfoxide in the liquid phase is investigated using Monte Carlo simulations and MM2 calculations. The principal site - site correlations and degree of structure in both liquids have been investigated. The results showed that dimethyl sulfoxide is more structured than acetone. At short distances the dipoles of neighboring molecules are found to be in antiparallel configurations, but further apart the molecules tend to be aligned predominantly as head to tail. In both liquids there is evidence of strong methyl - oxygen interaction, important to the structure of the liquids. The contacts suggest weak hydrogen bonds between methyl hydrogen and oxygen.
dc.languageeng
dc.publisherTaylor & Francis Ltd
dc.relationPhysics and Chemistry of Liquids
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectacetone
dc.subjectdimethyl sulfoxide
dc.subjectMonte Carlo simulations
dc.subjectMM2 calculations
dc.subjectliquid
dc.subjectstructure
dc.titleStructure of acetone and dimethyl sulfoxide from Monte Carlo simulations and MM2 calculations
dc.typeOtro


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