Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/45148
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dc.contributor.authorAmado, Ana M.-
dc.contributor.authorOtero, Juan Carlos-
dc.contributor.authorMarques, M. Paula M.-
dc.contributor.authorBatista de Carvalho, Lu�s A. E.-
dc.date.accessioned2017-12-15T18:52:09Z-
dc.date.available2017-12-15T18:52:09Z-
dc.date.issued2004-
dc.identifier10.1002/cphc.200400350-
dc.identifier.urihttp://hdl.handle.net/10316/45148-
dc.description.abstractA structural study of [H3N(CH2)2NH3)]2+.2Cl-, the smallest element of the homologous series of the alpha,omega-diamine dihydrochlorides, was carried out by means of Raman and FTIR spectroscopy coupled to ab initio molecular orbital (MO) calculations. As a primary concern, an adequate molecular model for the representation of these solid amine salts was chosen. Thus, several models, varying in the number and position of the counterions as well as in the number of diamine units, were considered. It was found that the best molecular system (i.e., that yielding the best compromise between accuracy and computational requirements) consists of one ethylenediamine cation surrounded by six chloride ions in an arrangement based on the crystal structure reported in the literature for [H3N(CH2)2NH3)]2+.2Cl-. This conclusion will hopefully allow for a better understanding of the conformational preferences, in the solid state, of these biologically relevant linear polyamines.por
dc.language.isoengpor
dc.rightsopenAccesspor
dc.titleSpectroscopic and Theoretical Studies on Solid 1,2-Ethylenediamine Dihydrochloride Saltpor
dc.typearticle-
degois.publication.firstPage1837por
degois.publication.lastPage1847por
degois.publication.issue12por
degois.publication.titleChemPhysChempor
dc.peerreviewedyespor
dc.identifier.doi10.1002/cphc.200400350por
degois.publication.volume5por
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
Appears in Collections:FCTUC Ciências da Vida - Artigos em Revistas Internacionais
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