Document Type
Article
Date of Original Version
3-17-2021
Abstract
The quantum mechanically calculable Q descriptor is shown to be a potent quantifier of chemical reactivity in complex molecules – it shows a strong correlation to experimentally derived field effects in non-aromatic substrates and Hammett σm and σp parameters. Models for predicting substituent effects from Q are presented and applied, including on the elusive pentazolyl substituent. The presented approach enables fast computational estimation of substituent effects, and, in extension, medium-throughput screening of molecules and compound design. An experimental dataset is suggested as a candidate benchmark for aiding the general development and comparison of electronic structure analyses. It is here used to evaluate the experimental quantum chemistry (EQC) framework for chemical bonding analysis in larger molecules.
Publication Title, e.g., Journal
ChemPhysChem
Volume
22
Issue
6
Citation/Publisher Attribution
Sessa, Francesco, Martina Olsson, Fredrik Söderberg, Fang Wang, and Martin Rahm. "Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects." ChemPhysChem 22, 6 (2021): 569-576. doi: 10.1002/cphc.202001053.
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