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autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions

preprint
submitted on 11.08.2020 and posted on 12.08.2020 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.

Funding

The EPSRC Centre for Doctoral Theory and Modelling in Chemical Sciences (EP/L015722/1)

John Fell Oxford University Press Research Fund (0006752)

The EPSRC Centre for Doctoral Training in Synthesis for Biology and Medicine for a studentship (EP/L015838/1)

History

Email Address of Submitting Author

fernanda.duartegonzalez@chem.ox.ac.uk

Institution

University of Oxford

Country

United Kingdom

ORCID For Submitting Author

0000-0002-6062-8209

Declaration of Conflict of Interest

no conflict of interest

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