Catalyst design in C–H activation: a case study in the use of binding free energies to rationalise intramolecular directing group selectivity in iridium catalysis
Author:
Affiliation:
1. Department of Pure & Applied Chemistry
2. WestCHEM
3. University of Strathclyde
4. Scotland
5. UK
Abstract
In C–H activation chemistries, the interpretation of the influence of remote directing groups in a bifunctional molecule depends on the in silico method used to inform catalyst design.
Funder
Carnegie Trust for the Universities of Scotland
Leverhulme Trust
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2021/SC/D1SC01509E
Reference52 articles.
1. Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions
2. Mechanistic Insights on Cooperative Catalysis through Computational Quantum Chemical Methods
3. The activation strain model and molecular orbital theory: understanding and designing chemical reactions
4. Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis
5. The Computational Road to Better Catalysts
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