Computational predictions of metal–macrocycle stability constants require accurate treatments of local solvent and pH effects
Author:
Affiliation:
1. Department of Chemical Engineering
2. University of Pittsburgh
3. Pittsburgh
4. USA
5. Loughborough University
6. Loughborough
7. UK
Abstract
Benchmarking quantum chemistry calculation schemes for accurate predictions of absolute stability constants of metal–macrocycle complexes.
Funder
Division of Chemical, Bioengineering, Environmental, and Transport Systems
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00611H
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