AI Article Synopsis
- The paper evaluates how well different molecular and atomic descriptors can predict the electrophilicity of Michael acceptors, which are key compounds in creating carbon-carbon bonds.
- It uses conceptual density functional theory and the quantum theory of atoms-in-molecules as the theoretical background.
- Through linear and multilinear regression analysis, the study compares these theoretical descriptors with experimentally obtained values to assess their significance in quantum chemistry.
Article Abstract
In this paper, we assess the ability of various intrinsic molecular and atomic descriptors, grounded in the conceptual density functional theory and the quantum theory of atoms-in-molecules frameworks, to predict the electrophilicity of Michael acceptors, which are fundamental organic reagents involved in the formation of carbon-carbon bonds. To this aim, linear and multilinear regressions between these theoretical properties and the experimental values gathered in Mayr-Patz' scale were performed. The relevance of quantum chemical descriptors are then discussed.
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| http://dx.doi.org/10.1007/s00894-018-3802-9 | DOI Listing |
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