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

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Date
2016
Author
Reel, Jessica
Advisor
Widenhoefer, Ross A
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Abstract

In the last two decades, the field of homogeneous gold catalysis has been

extremely active, growing at a rapid pace. Another rapidly-growing field—that of

computational chemistry—has often been applied to the investigation of various gold-

catalyzed reaction mechanisms. Unfortunately, a number of recent mechanistic studies

have utilized computational methods that have been shown to be inappropriate and

inaccurate in their description of gold chemistry. This work presents an overview of

available computational methods with a focus on the approximations and limitations

inherent in each, and offers a review of experimentally-characterized gold(I) complexes

and proposed mechanisms as compared with their computationally-modeled

counterparts. No aim is made to identify a “recommended” computational method for

investigations of gold catalysis; rather, discrepancies between experimentally and

computationally obtained values are highlighted, and the systematic errors between

different computational methods are discussed.

Type
Master's thesis
Department
Chemistry
Subject
Chemistry
Permalink
https://hdl.handle.net/10161/12343
Citation
Reel, Jessica (2016). A Comparative Review of Computational Methods as Applied to Gold(I) Complexes and Mechanisms. Master's thesis, Duke University. Retrieved from https://hdl.handle.net/10161/12343.
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This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 United States License.

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