Chiroptical Properties of Transition Metal Complexes Investigated via Time Dependent Density Functional Theory
Rudolph, Mark A.
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Chiroptical properties of several transition metal complexes have been investigated via the use of Time Dependent Density Functional Theory (TDDFT). The focus was on the Electric Circular Dichroism (ECD) and the Optical Rotatory Dispersion (ORD). Several tools were developed and implemented to aid in the study of these properties including a Generally Subtractive Kramers-Kronig transformation (GSKK), a semi-empirical transition coupling model dubbed "The Matrix Method", and an analysis of transitions in a Natural Localized Molecular Orbital (NLMO) framework. These developments will be discussed as well as their applications towards platinum, copper, palladium, and bis-platinum helicene complexes, as well as [M(L) 3 ] n + complexes where M = Fe, Ru, Os, Co, Rh, Ir; L = 1,10-phenanthroline, 2,2'-bipyridine; n = 2,3. A discussion/review of current, relevant literature is also given.