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Substituents modulate reactions, but their effects are commonly described by using proxies to their functional group properties. Substituent descriptors from the quantum theory of atoms in molecules, which are true functional group properties, are related here to these proxies, which have historically had chemically relevant meaning. Due to the large number of descriptors, multivariate analysis is used to intuit their significance. Multiple linear regression, principal component, and partial least squares regression analyses highlight that these substituent descriptors contain similar information to the proxies while being intrinsic, predictable substituent properties. Sources of error limiting quantitative reproduction of the proxy data include transferability, experimental accuracy, and solvation issues.


Kevin M Lefrancois-Gagnon, Robert C Mawhinney. Toward Universal Substituent Constants: Relating QTAIM Functional Group Descriptors to Substituent Effect Proxies. Journal of chemical information and modeling. 2023 Sep 20

PMID: 37729015

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