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RESEARCH PRODUCT
Invariance of electrophilicity of independent fragments. Application to intramolecular diels-alder reactions
Jorge Soto-delgadoLuis R. DomingoRenato ContrerasArie Aizmansubject
Computational chemistryStereochemistryChemistryGroup (periodic table)Intramolecular forceElectrophileDiels alderGeneral Physics and AstronomyMoleculePhysical and Theoretical Chemistrydescription
Abstract We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical potential inequality principle. Group electrophilicity for several fragments may thereby be defined. Their values show a remarkable stability, independent of the chemical environment they are attached to. The model is applied to asses the chemical reactivity of a series of fragments involved in intramolecular Diels–Alder reactions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-10-01 |