Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)

Química Nova

Milton K. Morigakii²  Elias M. Da Silva²  Carlos V. P. De Melo²  Jamile R. Pavan²  Renzo C. Silva²  Armando Biondo¹  Jair C. C. Freitas¹  Gilson H. M. Dias¹ 

[1] ,Universidade Federal do Espírito Santo Departamento de Química Vitória ES ,Brasil

关键词: iron(II);    isocyanide;    DFT;   

DOI  :  10.1590/S0100-40422009000700024

来源: SciELO

【 摘 要 】

FeBr2 has reacted with an equivalent of mnt2- (mnt = cis-1,2-dicyanoethylene-1,2-dithiolate) and the α-diimine L (L = 1,10'-phenantroline, 2,2'-bipyridine) in THF solution, and followed by adding of t-butyl-isocyanide to give [Fe(mnt)(L)(t-BuNC)2] neutral compound. The products were characterized by infrared, UV-visible and Mössbauer spectroscopy, besides thermogravimetric and conductivity data. The geometry in the equilibrium was calculated by the density functional theory and the electronic spectrum by the time-dependent. The experimental and theoretical results in good agreement have defined an octahedral geometry with two isocyanide neighbours. The π→π* intraligand electronic transition was not observed for cis-isomers in the near-IR spectral region.

【 授权许可】

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