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Type: Artigo de periódico
Title: Synthesis and density functional calculations of the new molecule-based magnet precursor [Fe(H(2)opba-i)(dmso)(2)]Cl
Author: Souza, GP
Konzen, C
Ardisson, JD
De Abreu, HA
Duarte, HA
Alcantara, AFC
Nunes, WC
Macedo, WAA
Knobel, M
Stumpf, HO
Abstract: A new precursor of molecule-based magnetic systems, [Fe(H-2 opba- i)(dmso)(2)]Cl (1), with opba = ortho-phenylenebis(oxamato) in an iminoalcohol tautomeric form, was obtained as a product from the reaction between H-4 opba and FeCl3. Data from elemental analysis, IR and Mossbauer spectroscopies and magnetic measurements indicate that this precursor is composed of a mixture of trans (83%) and cis (17%) isomers. The. M T value at 298K (2.1 emu K mol(-1)) corresponds to Fe-III with spin state ( S) between 3/2 and 5/2. Theoretical calculations (PBE/DZVP2) of trans- and cis-[Fe(H-2 opba-i)(dmso)(2)](+) show that both isomers have spin S = 1/2 in the ground state and S = 3/2 for the trans and S = 5/2 for the cis in the first excited state. The combination of these results leads to chi T-M values of 0.375 and 2.3 emu K mol(-1), at low and high temperature respectively, which are in accordance with the experimental data for 1.
Subject: molecule-based magnet
PBE/DZVP theoretical calculations
cis/trans isomerism
Country: Brasil
Editor: Soc Brasileira Quimica
Citation: Journal Of The Brazilian Chemical Society. Soc Brasileira Quimica, v. 17, n. 8, n. 1534, n. 1539, 2006.
Rights: aberto
Identifier DOI: 10.1590/S0103-50532006000800008
Date Issue: 2006
Appears in Collections:Unicamp - Artigos e Outros Documentos

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