Author(s):
Amado, Ana M. 
; Otero, Juan Carlos ; Marques, M. Paula M. ; Carvalho, Luís A. E. Batista de
Date: 2004
Persistent ID: http://hdl.handle.net/10316/8289
Origin: Estudo Geral - Universidade de Coimbra
Document details
Spectroscopic and Theoretical Studies on Solid 1,2-Ethylenediamine Dihydrochlor...
Description
A 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. http://dx.doi.org/10.1002/cphc.200400350
A 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. http://dx.doi.org/10.1002/cphc.200400350
Document Type
Article
Language English
Language English
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