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Ab Initio And Semi-Empirical Calculations Of Cyanoligated Rhodium Dimer Complexs, Yazeed Asiri
Ab Initio And Semi-Empirical Calculations Of Cyanoligated Rhodium Dimer Complexs, Yazeed Asiri
Electronic Theses and Dissertations
Molecular modeling, using both ab initio and semi-empirical methods has been undertaken for a series of dirhodium complexes in order to improve the understanding of the nature of the chemical bonding in this class of homogeneous catalysts. These complexes, with carboxylamidate and carboxylate ligands, are extremely functional metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. The X-ray crystallography shows anomalies in the bond angles that have potential impact on understanding the catalysis. To resolve these issues, minimum energy structures of several examples (e.g. Rh2(NHCOCH3)4, Rh2(NHCOCH3)4NC, Rh …
A Density Functional Theory Study Of Intrinsically Chiral Semiconductor Nanocrystals, Richard Edwards
A Density Functional Theory Study Of Intrinsically Chiral Semiconductor Nanocrystals, Richard Edwards
Theses and Dissertations (Comprehensive)
A plethora of work has been done in the area of nanoparticles of late due to the fact that chemists (and physicists) have discovered that the properties of nanoparticles differ from both those of the bulk material and the atoms themselves. Nanoparticles have become of high interest for the use as catalysts while materials like graphene, being only one atom thick, have been shown to be great electrical conductors in comparison with the 3D structure of diamond. Among these peculiar nanoscale properties is the phenomenon of nanochirality, where a nanoparticle can exhibit chirality that does not extend to the macroscale …