%0 Journal Article
%T Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)
%A MorigakiI
%A Milton K.
%A Silva
%A Elias M. da
%A Melo
%A Carlos V. P. de
%A Pavan
%A Jamile R.
%A Silva
%A Renzo C.
%A Biondo
%A Armando
%A Freitas
%A Jair C. C.
%A Dias
%A Gilson H. M.
%J Qu¨ªmica Nova
%D 2009
%I Sociedade Brasileira de Qu¨ªmica
%R 10.1590/S0100-40422009000700024
%X febr2 has reacted with an equivalent of mnt2- (mnt = cis-1,2-dicyanoethylene-1,2-dithiolate) and the ¦Á-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 m£¿ssbauer 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 ¦Ð¡ú¦Ð* intraligand electronic transition was not observed for cis-isomers in the near-ir spectral region.
%K iron(ii)
%K isocyanide
%K dft.
%U http://www.scielo.br/scielo.php?script=sci_abstract&pid=S0100-40422009000700024&lng=en&nrm=iso&tlng=en