| 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>
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