The iron-molybdenum cofactor of nitrogenase has unprecedented coordination chemistry, including a high-spin iron cluster called the iron-molybdenum cofactor (FeMoco). Thus, understanding the mechanism of nitrogenase challenges coordination chemists to understand the fundamental N2 chemistry of high-spin iron sites. This Account summarizes a series of studies in which we have synthesized a numbe...

The structures of two mononuclear transition-metal complexes with tri-cyano-methanide (tcm(-)) and 1,4,7,10-tetra-aza-cyclo-dodecane (cyclen) ligands, [Ni(C4N3)2(C8H20N4)], (I), and [Cu(C4N3)(C8H20N4)](C4N3), (II), are reported. In the neutral complex (I), the nickel cation is coordinated by one cyclen ligand and two monodentate N-bound tcm(-) anions in a distorted octa-hedral geometry. The tcm...

TiO2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (DMMP) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. The prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. Transition metal ions including Pt...

Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion U on the transition-metal cation, and charge-transfer insulators, where the gap is driven by the charge-transfer energy Δ between the cation and the ligand anions. The relative magnitudes of U and Δ determine which class a material belongs to,...

TiO2 nanoparticles, as a photocatalyst for oxidation of dimethyl methylphosphonate (DMMP) as an organophosphorus simulant of chemical warfare agent, were prepared by using sol-gel method. The prepared nanoparticles were then modified with transition metals in order to decrease the electron-hole recombination and increase the photocatalytic activity. Transition metal ions including Pt...

We use a combination of conventional density functional theory (DFT) and post-DFT methods, which include the local density approximation plus Hubbard U (LDA + U ), PBE0, and self-consistent GW, to study the electronic properties of Ni-substituted PbTiO3 (Ni-PTO) solid solutions. We find that LDA calculations yield unreasonable band structures, especially for Ni-PTO solid solutions that contain ...

-The sorption properties of Co, Cu, Ni, and Ca were studied in a mixed mineral suspension of synthetic MnO2 and Wyoming montmofillonite. The distribution of the sorbed cations between the two solid phases was measured by indirect chemical fractionation with acidified NH2OH-HC1 and by direct X-ray spectroscopic analysis of mineral particles using electron microscopy. Electron microscope and NH2O...

We compare first-principles (FP) calculations of the ionic effective charges, phonon frequencies, and static dielectric permittivities κs of several perovskite-type materials. Transition metal ions have anomalously large effective charges, though in the double perovskite CaAl1/2Nb1/2O3 (CAN), the effective charge of Nb is significantly lower than in the simple perovskite KNbO3, showing differen...

In concentration of hydrogen peroxide, first, the solution should be quite pure, and then, it concentrate with methods such as vacuum distillation and cooling crystallization, because impurities in the hydrogen peroxide solution in high concentrations are causing decomposition of this substance; that is very dangerous. The purpose of this article is separation of chromium and magne...