Search results for "dieniminiums"

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Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory

2021

The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the sum of those of butadiene and ethaniminium. The superelectrophilic character of dieniminiums accounts for the high intramolecular global electron density transfer taking place from the diene framework to the iminium one at the transition state structures (TSs) of these IIDA reactions, which are classified as the forward electro density flux. The activation enthalpy ass…

Exergonic reaction010405 organic chemistryChemistryintramolecular ionic Diels–Alder reactionsmolecular electron density theorydieniminiumsIntermolecular forceIminiumIonic bondingGeneral Medicine010402 general chemistry01 natural sciencesElectron localization function0104 chemical sciencesGibbs free energyChemistryCrystallographysymbols.namesakeglobal electron density transferIntramolecular forcesuperelectrophilessymbolsSingle bondQD1-999Chemistry

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