Theoretical studies of the first-row transition metal phosphides

Theoretical studies of the first-row transition metal phosphides

Magnetic anisotropy in "scorpionate" first-row transition-metal complexes: a theoretical investigation.

In this work we have analyzed in detail the magnetic anisotropy in a series of hydrotris(pyrazolyl)borate (Tp(-)) metal complexes, namely [VTpCl](+), [CrTpCl](+), [MnTpCl](+), [FeTpCl], [CoTpCl], and [NiTpCl], and their substituted methyl and tert-butyl analogues with the goal of observing the effect of the ligand field on the magnetic properties. In the [VTpCl](+), [CrTpCl](+), [CoTpCl], and [...

Theoretical Studies of Transition - Metal Hydrides . 3 . SrH + through CdH +

Generalized valence bond plus configuration interaction calculations have been carried out on the monopositive diatomic metal hydride ions of the second transition-metal series (YH+-CdH+, including SrH'). We analyze the trends in bond energies, equilibrium geometries, vibrational frequencies, and metal orbital hybridizations. The trends in these quantities can be understood in terms of (1) the ...

First row transition Metal Complexes of Morpholine Dithiocar bamates and Diamines –Synthesis, Spectroscopic Investigation and Biological Studies

Novel mixed ligand complexes of Co(II), Cu(II) and Zn(II) of composistion [M(morphdtc)2(diamine)] were prepared where diamines en/dien/trien and morphdtc stands for morpholinedithiocarbamate. The complexes were characterised using IR, UV-Visible,Nuclear Magnetic Resonance, Electron spin resonance spectroscopic studies and Magnetic analysis using Vibrating sample magnetometer . The complexes wer...

Synthesis and characterisation of first row transition metal complexes of functionalized 1,2,4-benzothiadiazines.

Reaction of the novel ligand 3-(2'-pyridyl)-benzo-1,2,4-thiadiazine (L) with the transition metal chloride salts MCl2·xH2O (M(II) = Mn, Fe, Co, Cu and Zn) in a 2 : 1 mole ratio afforded the mononuclear octahedral (high spin) complexes L2MCl2 (1a-1e respectively) in which L binds in a chelate fashion via N(2) and the pyridyl N atoms. In the case of CuCl2 the intermediate 1 : 1 four-coordinate co...