Data enhanced Hammett-equation: reaction barriers in chemical space
Author:
Affiliation:
1. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL)
2. Department of Chemistry
3. University of Basel
4. CH-4056 Basel
5. Switzerland
Abstract
We generalize Hammett's original approach to predict potential energies of activation in non aromatic molecular scaffolds with multiple substituents.
Funder
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
H2020 European Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2020/SC/D0SC04235H
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