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A Comparative Review of Computational Methods as Applied to Gold(I) Complexes and Mechanisms

dc.contributor.advisor Widenhoefer, Ross A
dc.contributor.author Reel, Jessica
dc.date.accessioned 2016-06-06T16:50:43Z
dc.date.available 2017-05-10T04:30:05Z
dc.date.issued 2016
dc.identifier.uri https://hdl.handle.net/10161/12343
dc.description.abstract <p>In the last two decades, the field of homogeneous gold catalysis has been </p><p>extremely active, growing at a rapid pace. Another rapidly-growing field—that of </p><p>computational chemistry—has often been applied to the investigation of various gold-</p><p>catalyzed reaction mechanisms. Unfortunately, a number of recent mechanistic studies </p><p>have utilized computational methods that have been shown to be inappropriate and </p><p>inaccurate in their description of gold chemistry. This work presents an overview of </p><p>available computational methods with a focus on the approximations and limitations </p><p>inherent in each, and offers a review of experimentally-characterized gold(I) complexes </p><p>and proposed mechanisms as compared with their computationally-modeled </p><p>counterparts. No aim is made to identify a “recommended” computational method for </p><p>investigations of gold catalysis; rather, discrepancies between experimentally and </p><p>computationally obtained values are highlighted, and the systematic errors between </p><p>different computational methods are discussed.</p>
dc.subject Chemistry
dc.title A Comparative Review of Computational Methods as Applied to Gold(I) Complexes and Mechanisms
dc.type Master's thesis
dc.department Chemistry
duke.embargo.months 11


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