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

MorigakiI, Milton K., Silva, Elias M. da, Melo, Carlos V. P. de, Pavan, Jamile R., Silva, Renzo C., Biondo, Armando, Freitas, Jair C. C., Dias, Gilson H. M.

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

AUTOR(ES)

MorigakiI, Milton K., Silva, Elias M. da, Melo, Carlos V. P. de, Pavan, Jamile R., Silva, Renzo C., Biondo, Armando, Freitas, Jair C. C., Dias, Gilson H. M.

FONTE

Química Nova

DATA DE PUBLICAÇÃO

2009

RESUMO

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.