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• W636785087 abstract "The performance of a modified electron affinity descriptor, Es,min, for predictions of electrophilicity and Lewis acidity is reported. Based on a multi-orbital approach the descriptor accounts for electron transfer processes during reactions and interactions of electron-deficient species. In comparison to traditional frontier orbital based methods, the Es,min may reflect an extended spectrum of interactions by considering all negative virtual orbitals of a compound. These orbitals are obtained at the ground-state geometry via quantum chemical calculations at the DFT-B3LYP/6-31+G** level of theory. The Es,min is a local surface property here determined on a 0.004 electron/bohr isodensity contour . As a ground-state descriptor, Es,min is computationally inexpensive and fairly large series of compounds can be readily processed. Herein we show that very good correlations can be found between descriptor values and experimentalas well as theoretical data of such diverse interactions as nucleophilic aromatic substitutions and halogen bonding. Both regioselectivity and relative reactivity can be predicted. The performance of the descriptor is contrasted to other descriptors as well as to more advanced quantum chemical methods. Reactions that have been considered in this study include: the SNAr, vicarious aromatic substitution reaction (VNS), Michael additions, SN1/SN2, acylation, additions and Schiff base formations. In addition, Lewis acid-Lewis base interactions have been evaluated. To fully capture the complex nature of electrophilicity and Lewis acidity the Es,min descriptor have occasionally been combined with descriptors of other properties, such as the local surface electrostatic potential and local ionization energies. The descriptor is expected to find use in fundamental research but also in, for instance, planning of synthetic routes or in toxicity studies. However a few concerns are directed against some aspects of the descriptor. Consequently more evaluations of Es,min’s performance is necessary before any application can be realized." @default.
• W636785087 created "2016-06-24" @default.
• W636785087 creator A5053213827 @default.
• W636785087 creator A5054621999 @default.
• W636785087 date "2012-01-01" @default.
• W636785087 modified "2023-09-27" @default.
• W636785087 title "Quantum chemical predictions of localelectrophilicity (and Lewis acidity)" @default.
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• W636785087 hasPublicationYear "2012" @default.
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