autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions
preprintsubmitted on 11.08.2020, 13:49 and posted on 12.08.2020, 08:09 by Tom Young, Joseph Silcock, Alistair Sterling, Fernanda Duarte
Calculating reaction profiles to aid in mechanistic elucidation has long been the domain of the expert computational chemist. We introduce autodE, an open-source tool capable of locating transition states and minima and delivering a full reaction energy profile with minimal human effort (https://github.com/duartegroup/autodE). autodE is broadly applicable to study organic and organometallic reaction classes, including addition, substitution, elimination, migratory insertion, oxidative addition and reductive elimination; it accounts for conformational sampling of both minima and TSs, and is compatible with many electronic structure packages. The general applicability of autodE is demonstrated in complex multi-step reactions, including metal-catalyzed cobalt- and rhodium-catalyzed hydroformylation, and an Ireland-Claisen rearrangement.