Browsing by Subject "Electrophilicity"
Now showing items 1-8 of 8
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(2012)A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following ...
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(Elsevier B.V., 2019)We have studied the effect of a static external electric field on electronic properties of methyl methacrylate (MMA) and its consequences in an electro-initiated polymerization by density functional theory (DFT). The ...
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(2004)The hydride transfer process between the isoalloxazine moiety of flavins and the nicotinamide moiety of NAD(P)H has been explored by using density functional theory based reactivity index in the 1-methylnicotinamide-lumiflavine ...
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(Elsevier, 2015)We present a unified model of electrophilicity and nucleophilicity that considers the electrophile/nucleophile pair in an interacting regime, thereby avoiding the arbitrariness of defining them as the opposite ends of a ...
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(Peking University Press, 2018)Quantitative correlation of several theoretical electrophilicity measures over different families of organic compounds are examined relative to the experimental values of Mayr et al. Notably, the ability to predict these ...
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(Elsevier, 2020)This review deals with the problem of designing safer solvents for chemical transformation and chemical processes. These materials generically defined as neoteric solvents include the well known ionic liquids (ILs) and ...
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(RJPBCS Research Journal Pharmaceutical, 2018)The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
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(2006)Small cycloalkynes possess a π-strain-induced electrophilicity related to the bending of the Csp3-Csp-Csp bond angle. For cyclopentyne and benzyne, the electrophilicity index defined in the context of density functional ...