Synthesis, characterization, DFT and Td-dfT study of the [Fe(mnt)(L)(t-BuNC) 2] octahedral complex (L = phen, bipy)
| Autor: | Milton K. MorigakiI, Elias M. da Silva, Carlos V. P. de Melo, Jamile R. Pavan, Renzo C. Silva, Armando Biondo, Jair C. C. Freitas, Gilson H. M. Dias |
|---|---|
| Jazyk: | English<br />Spanish; Castilian<br />Portuguese |
| Rok vydání: | 2009 |
| Předmět: | |
| Zdroj: | Química Nova, Vol 32, Iss 7, Pp 1812-1817 (2009) |
| Druh dokumentu: | article |
| ISSN: | 0100-4042 1678-7064 |
| DOI: | 10.1590/S0100-40422009000700024 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
| Externí odkaz: |
|