We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa2Cu3O7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employi...

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 [...

Trinuclear complexes of Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) were synthesized using a ligand architecture based upon a 1,3,5-triarylbenzene core decorated with six pyridines and three alkoxide moieties. Characterization via X-ray diffraction, NMR, and magnetism studies is discussed.

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...

Thomas R. Cundari, Major Professor Martin Schwartz, Committee Member Weston T. Borden, Committee Member Angela K. Wilson, Committee Member and CoDirector, Center for Advanced Scientific Computing and Modeling Christopher A. Bradley, Committee Member William E. Acree, Jr., Chair of the Department of Chemistry Michael Monticino, Dean of the Robert B. Toulouse School of Graduate Studies COMPUTATIO...

A diverse array of biological systems incorporate 3,4-dihydroxyphenlyalanine (DOPA) into proteins and small molecules for cross-linking and material generation. Marine worm eggshells, sea squirt wound plugs, and marine mussel adhesives may all be formed by combining DOPA-containing molecules with high levels of metals. In order to provide model systems for characterizing these biomaterials, we ...

We are mainly concerned with the completablity of unimodular rows to an invertible matrix. We first relate this to stable range of the ring. Further, we consider rows generating an idempotent of the ring to obtain completability under special conditions. We try to obtain analogues of important theorems regarding unimodular rows in the case of these “idempotent rows”. By ring, we shall always me...

Doped calcium phosphate bioceramics are promising materials for bone repair surgery because of their chemical resemblance to the mineral constituent of bone. Among these materials, BCP samples composed of hydroxyapatite (Ca10(PO₄)₆(OH)₂) and β-TCP (Ca₃(PO₄)₂) present a mineral analogy with the nano-multi-substituted hydroxyapatite bio-mineral part of bones. At the same time, doping can be used ...

The reversible redox isomerisms in first row transition metal complexes of the type ML2 were studied. The six ML2 complexes (M = Mn(III) (), Fe(II) (), Co(III) (), Ni(II) (), Cu(II) () and Zn(II) ()) were synthesized with a redox active Schiff base ligand [2-(3,5-di-tert-butyl-2-hydroxyphenylamino)-4-chlorophenol] (H3L) presenting different oxidation states from -2 to 0 (L(2-), L(-) and L(0)). ...