658063-20-8

Basic information

• Product Name: dichlorobis(2,3-dimethyl-1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene^(1-))diiron(II)
• CAS NO: 658063-20-8
• Molecular Weight: 991.878
• Mol File: 658063-20-8.mol

Chemical Properties

• CAS DataBase Reference: dichlorobis(2,3-dimethyl-1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene^(1-))diiron(II)(CAS DataBase Reference)
• NIST Chemistry Reference: dichlorobis(2,3-dimethyl-1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene^(1-))diiron(II)(658063-20-8)
• EPA Substance Registry System: dichlorobis(2,3-dimethyl-1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene^(1-))diiron(II)(658063-20-8)

Safety Data

• Hazardous Substances Data: 658063-20-8(Hazardous Substances Data)

Upstream product

• 99442-41-8 dichloro(2,3-dimethyl-1,4-bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene)iron(II) 

Relevant articles and documents

Bis(α-diimine)iron complexes: Electronic structure determination by spectroscopy and broken symmetry density functional theoretical calculations

The electronic structure of a family comprising tetrahedral (α-diimine)iron dichloride, and tetrahedral bis(α-diimine)iron compounds has been investigated by Moessbauer spectroscopy, magnetic susceptibility measurements, and X-ray crystallography. In addition, broken-symmetry density functional theoretical (B3LYP) calculations have been performed. A detailed understanding of the electronic structure of these complexes has been obtained. A paramagnetic (St = 2), tetrahedral complex [FeII(4L)2], where (4L) 1- represents the diamagnetic monoanion N-tert-butylquinolinylamide, has been synthesized and characterized to serve as a benchmark for a Werner-type complex containing a tetrahedral FeIIN4 geometry and a single high-spin ferrous ion. In contrast to the most commonly used description of the electronic structure of bis(α-diimine)iron(0) complexes as low-valent iron(0) species with two neutral α-diimine ligands, it is established here that they are, in fact, complexes containing two (α-diiminato)1-? π radical monoanions and a high-spin ferrous ion (in tetrahedral N4 geometry) (SFe = 2). Intramolecular antiferromagnetic coupling between the π radical ligands (Srad = 1/2) and the ferrous ion (SFe = 2) yields the observed St = 1 ground state. The study confirms that α-diimines are redox noninnocent ligands with an energetically low-lying antibonding π* lowest unoccupied molecular orbital which can accept one or two electrons from a transition metal ion. The (α-diimine)FeCl 2 complexes (St = 2) are shown to contain a neutral α-diimine ligand, a high spin ferrous ion, and two chloride ligands.

Synthesis, Reactivity, and Solid State Structures of Four-Coordinate Iron(II) and Manganese(II) Alkyl Complexes

Synthesis and characterization of new, four-coordinate, high-spin iron(II) and manganese(II) complexes of the general form L2MR2 (L2 = neutral chelating ligand, R = alkyl) are described. Alkylation of the α-diimine complex, [ArN=C(Me)-C(Me)=NAr]FeCl2 (Ar = 2,6-diisopropylphenyl), as well as the enantiopure iron dichloride compounds, (-)-(sparteine)FeCl2 and (S)-(tBuBox)FeCl2 ((S)-(tBuBox) = 2,2-bis[2-[4(S)-(R′)-1,3-oxazolinyl]propane), with LiCH2SiMe3 afforded the corresponding dialkyl derivatives. Solution magnetic susceptibility measurements and X-ray diffraction studies reveal each of the new iron(II) bis-trimethylsilylmethyl complexes to be high-spin, S = 2, tetrahedral molecules. In addition (-)-(sparteine)Fe(CH2CMe3)2, (-)-(sparteine)Fe(CH2C6H5)2, and (S)-(tBuBox)Fe(CH2C6H5)2 were also prepared and characterized by NMR spectroscopy and elemental analysis. An enantiopure, high-spin, tetrahedral manganese(II) dialkyl complex, (-)-(sparteine)Mn(CH2SiMe3)2, has also been synthesized. The catalytic activity of the new iron complexes in carbon-carbon bond forming processes has been evaluated, and stoichiometric reactions of the dialkyls with olefins, carbon monoxide, and the Lewis acid B(C6F 5)3 have been examined.