Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8289
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dc.contributor.authorAmado, Ana M.-
dc.contributor.authorOtero, Juan Carlos-
dc.contributor.authorMarques, M. Paula M.-
dc.contributor.authorCarvalho, Luís A. E. Batista de-
dc.date.accessioned2009-02-09T14:31:04Z-
dc.date.available2009-02-09T14:31:04Z-
dc.date.issued2004en_US
dc.identifier.citationChemPhysChem. 5:12 (2004) 1837-1847en_US
dc.identifier.urihttp://hdl.handle.net/10316/8289-
dc.description.abstractA structural study of [H3N(CH2)2NH3)]2+sdot2Cl-, 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+sdot2Cl-. This conclusion will hopefully allow for a better understanding of the conformational preferences, in the solid state, of these biologically relevant linear polyamines.en_US
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleSpectroscopic and Theoretical Studies on Solid 1,2-Ethylenediamine Dihydrochloride Salten_US
dc.typearticleen_US
dc.identifier.doi10.1002/cphc.200400350en_US
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.researchunitQFM-UC – Molecular Physical-Chemistry R&D Unit-
crisitem.author.orcid0000-0002-8391-0055-
crisitem.author.orcid0000-0002-8059-8537-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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