McCamley Lecture: "Computational Insight Putting Inorganic Experimental Results In Perspective"

Abstract:

The pitfalls of using computational approaches to model inorganic and organometallic systems will be discussed, along with ways we can overcome these issues to gain good agreement between experimental and computational data. This will be highlighted through computational mechanistic work on Pd oxidative addition, Rh and Ru carboxylate assisted C-H activation and Mg complexes of nucleophilic boryls.

Dr Claire McMullin's Biography

Claire joined the University of Bath in September 2015 as a Computational Chemistry Teaching Fellow. Previously, she was a Post-Doc with Prof. Stuart A. Macgregor at Heriot-Watt University working on the mechanism for C-H activation and functionalisation of neutral substrates with Rh(III) and Ru(II) catalysts. This three year EPSRC funded project was a collaboration with Prof. Dai Davies at the University of Leicester.

Before heading to Edinburgh for three years, Claire spent a year in America as a Post-Doc at the University of North Texas working with Prof. Tom Cundari on late transition metal catalysis. Claire completed her Ph.D. at the University of Bristol (UK) in July 2011 with Guy Orpen and Natalie Fey, her research included expanding the Ligand Knowledge Base (LKB), dispersion corrected modeling of Pd-catalyzed oxidative addition and Buchwald-Hartwig amination, developing developing novel chiral measures to quantify chirality in organometallic asymmetric catalysis (in collaboration with the CCDC), and solving a variety of crystal structures from research groups at the University of Bristol.