The combination of fast, inexpensive computer processors and new developments in electronic structure theory allow the interrogation of reaction systems in organic chemistry on a useful timescale.  Selected cases will illustrate how transition structure calculations can provide insight into mechanism and useful guidance for optimization of new reaction methods including unpaired electrons such as oxidative couplings and nickel catalyzed cross couplings. Examples will also illustrate how dispersion and induction-polarization interactions are found as frequent control factors in larger reaction systems.<br/>

Computation of catalytic processes to guide reaction development including pathways involving dispersion or unpaired electrons

254th National Meeting (2017)

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