In the title compound, [Fe(C(5)H(5))(C(6)H(16)P(2))(CO)](C(12)H(13)BOP), the Fe(II) ion adopts a three-legged piano-stool geometry, with Fe⋯Cg = 1.721 (5)Å (Cg = the centroid defined by the C atoms of the cyclo-penta-dienyl ring). The 1,2-bis-(dimethyl-phosphino)ethane (dmpe) ligand chelates to form a five-membered C(2)P(2)Fe ring which is in a pseudo-half-chair conformation. In the crystal str...

The electrochemical reduction of Fe(III) to Fe(II) in the ionic liquid (IL) mixture of 1-ethyl-3-methylimidazolium ethylsulfate, [C(2)C(1)Im][EtOSO(3)], and 1-butyl-3-methylimidazolium tetrachloroferrate (III), [C(4)C(1)Im][Fe(III)Cl(4)], was monitored in situ by X-ray photoelectron spectroscopy (XPS).

The title compound, [Fe(C(8)H(5))(C(22)H(16)P)(C(3)H(9)P)(3)], was synthesized by the addition of phenyl-ethine to a solution of the parent methyl iron complex Fe(CH(3)){P(C(6)H(5))(2)(C(10)H(6))}(PMe(3))(3) at 213 K, accompanied by evolution of methane. The coordination around the iron center can be described as slightly distorted octa-hedral [Fe-P 2.2485 (12)-2.2902 (12) Å; Fe-C 1.918 (5), 2....

The title compound, [Fe(C(4)H(2)N(2)S(2))(C(3)H(9)P)(2)(CO)(2)], was obtained as a mononuclear by-product during the treatment of [Fe(2)(μ-S(2)C(4)N(2)H(2))(CO)(6)] in excess trimethyl-phosphane. The Fe atom is six-coordinated by two thiol-ate S atoms, two phosphane P atoms and two carbonyl C atoms in a distorted octa-hedral geometry. The average Fe-C(O) distance (1.771 Å) is relatively shorter...

The title complex, [Fe(2)(C(2)H(5)S)(3)(C(12)H(21)Si)(2)], has an unusual Fe(2)S(3) core. The two 1,2,3,4-tetra-methyl-5-(trimethyl-silyl)cyclo-penta-dienyl (Cp') ligands coordinate to the Fe atoms with their C(5) planes perpendicular [dihedral angles = 88.23 (7) and 88.55 (7)°] to the Fe-Fe vector, building two Cp'Fe subunits. These two subunits are bridged by three thiol-ate ligands. There ar...

chromophore, with broad vibrational structure. Photoexcitation of the insertion intermediate @HO–Fe–CH3# 1 leads to formation of FeOH1CH3 and also triggers the reaction to produce Fe1CH3OH. The photodissociation spectrum of @HO–Fe–CH3# 1 presents a vibrationally resolved band involving progressions in the excited state Fe–C stretch, Fe–O stretch, and O–Fe–C bend. The change in the Fe–C bond len...

Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X6 clusters (X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F6 substituions make the system display half-metallic properties, Fe-C6 and Fe-N6 substitutions l...

We employ spin-polarized periodic density functional theory (DFT) to examine carbon atom adsorption on, absorption in, and diffusion into Fe(110) and Fe(100). We find that carbon atoms bind strongly with Fe surfaces and prefer high coordination sites. The carbon atom is predicted to adsorb on the long-bridge site on Fe(110) and the fourfold hollow site on Fe(100). Due to the very short distance...