title: Spectroscopic and theoretical studies on solid 1,2-ethylenediamine dihydrochloride salt.
abstract: A 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.
authors.affiliation: Química-Física Molecular, Departamento de Química, FCTUC, Universidade de Coimbra, 3004-535 Coimbra, Portugal. ama1@portugalmail.pt
authors.forename: Ana M
authors.initials: AM
authors.lastname: Amado
authors.forename: Juan Carlos
authors.initials: JC
authors.lastname: Otero
authors.forename: M Paula M
authors.initials: MP
authors.lastname: Marques
authors.forename: Luis A E
authors.initials: LA
authors.lastname: Batista de Carvalho