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

Abstract

Recebido em 12/9/08; aceito em 8/4/09; publicado na web em 26/8/09FeBr 2 has reacted with an equivalent of mnt 2-(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.

NMR, ESR, NQR and IR Studies of Paramagnetic Macro Cyclic Complexes of 1st Transition Series Metal Ions Exhibiting MLCT Phenomenon: A DFT Application.Part: 1. [Bis (2, 2/-bi-pyridine)] Complexes

“…H. Z. Chiniforoshan and coworkers 10 studied the structures of complexes of Co (III) and Zn (II) with 2, 2'-bipyridine and 1,10-phenanthroline by applying DFT. Morigakii, Milton K. et al, 11 applied DFT to study IR, UV and Mossbauer of 2, 2'-bipyridine and 1,10-phenanthroline complexes of iron (II).…”

Evolution of Iron(II)‐Finger Peptides by Using a Bipyridyl Amino Acid

“…High-spin Fe(II) complexes tend to possess δ’s of +0.6 to +1.7 mm/s and ΔEq’s > 1.0 mm/s, whereas low-spin Fe(II) complexes possess δ’s of −0.2 to +0.5 mm/s and ΔEq’s < 1.0 mm/s. [17] Magnetic circular dichroism spectra were taken and did not show any temperature-dependent features (Figure S9). Moreover, CD spectra of Mut1 taken at room temperature and at 5 K (Figure S6B) match each other well.…”