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A Molecular Electron Density Theory Study of the Reactivity of Azomethine Imine in [3+2] Cycloaddition Reactions

2017

The electronic structure and the participation of the simplest azomethine imine (AI) in [3+2] cycloaddition (32CA) reactions have been analysed within the Molecular Electron Density Theory (MEDT) using DFT calculations at the MPWB1K/6-311G(d) level. Electron localisation function (ELF) topological analysis reveals that AI has a pseudoradical structure, while the conceptual DFT reactivity indices characterise this TAC as a moderate electrophile and a good nucleophile. The non-polar 32CA reaction of AI with ethylene takes place through a one-step mechanism with low activation energy, 5.3 kcal/mol-1. A bonding evolution theory (BET) study indicates that this reaction takes place through a non-…

Models MolecularThiosemicarbazones[3+2] cycloaddition reactionsImineMolecular Conformationmolecular mechanismsazomethine iminePharmaceutical ScienceElectronsElectronic structureActivation energy010402 general chemistry01 natural sciencesArticlebonding evolution theoryAnalytical Chemistrychemistry.chemical_compoundNucleophileComputational chemistryDrug Discoveryconceptual density functional theoryMoleculeReactivity (chemistry)organic_chemistryelectron densityPhysical and Theoretical Chemistryazomethine imine; [3+2] cycloaddition reactions; molecular electron density theory; conceptual density functional theory; electron localisation function; bonding evolution theory; electron density; molecular mechanisms; chemical reactivityCycloaddition ReactionMolecular Structure010405 organic chemistrymolecular electron density theoryOrganic ChemistryCycloaddition0104 chemical scienceschemistryChemistry (miscellaneous)ElectrophileQuantum TheoryThermodynamicsMolecular MedicineDensity functional theoryImineselectron localisation functionAzo Compoundschemical reactivityMolecules; Volume 22; Issue 5; Pages: 750
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