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Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
12-2014
Committee Chair or Co-Chairs
Scott Jeffrey Kirkby
Committee Members
David Close, Marina Roginskaya
Abstract
Dirhodium complexes such as carboxylates and carboxylamidates are very efficient metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. Recent experimental work has indicated that there are significant differences in the isomeric ratios obtained among the possible products when synthesizing these complexes. The relative stabilities of the Rh2(NPhCOCH3)4 tolunitrile complexes, Rh2(NPhCOCH3)4(NCC6H4CH3)2, were determined at the HF/LANL2DZ ECP, 6-31G and DFT/B3LYP/LANL2DZ ECP, 6-31G levels of theory using NWChem 6.3. The LANL2DZ ECP (effective core potential) basis set was used for the rhodium atoms and 6-31G basis set was used for all other atoms. Specifically, the o-tolunitrile, m-tolunitrile, and p-tolunitrile complexes of the 2,2-trans and the 4,0- isomers of Rh2(NPhCOCH3)4 were compared.
Document Type
Thesis - restricted
Recommended Citation
Debrah, Duke A., "Molecular Modeling of Dirhodium Complexes" (2014). Electronic Theses and Dissertations. Paper 2426. https://dc.etsu.edu/etd/2426
Copyright
Copyright by the authors.