期刊论文详细信息
Journal of the Brazilian Chemical Society
Synthesis and density functional calculations of the new molecule-based magnet precursor [Fe(H2opba-i)(dmso)2]Cl
Gilmar P. Souza2  Cibele Konzen1  José D. Ardisson1  Heitor A. De Abreu2  Hélio A. Duarte2  Antônio F. C. Alcântara2  Wallace C. Nunes1  Waldemar A. A. Macedo1  Marcelo Knobel1  Humberto O. Stumpf2 
[1] ,Universidade Federal de Minas Gerais Instituto de Ciências Exatas Departamento de QuímicaBelo Horizonte MG ,Brazil
关键词: molecule-based magnet;    oxamate;    iron(III);    PBE/DZVP theoretical calculations;    cis/trans isomerism;   
DOI  :  10.1590/S0103-50532006000800008
来源: SciELO
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【 摘 要 】

A new precursor of molecule-based magnetic systems, [Fe(H2opba-i)(dmso)2]Cl (1), with opba = ortho-phenylenebis(oxamato) in an iminoalcohol tautomeric form, was obtained as a product from the reaction between H4opba and FeCl3. Data from elemental analysis, IR and Mössbauer spectroscopies and magnetic measurements indicate that this precursor is composed of a mixture of trans (83%) and cis (17%) isomers. The chiMT value at 298K (2.1 emu K mol-1) corresponds to FeIII with spin state (S) between 3/2 and 5/2. Theoretical calculations (PBE/DZVP2) of trans- and cis-[Fe(H2opba-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 chiMT 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.

【 授权许可】

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 All the contents of this journal, except where otherwise noted, is licensed under a Creative Commons Attribution License

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