Search results for "electron localisation function"

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Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry

2016

A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. St…

Electron densitymolecular mechanismsChemistry OrganicPharmaceutical ScienceElectronsElectron010402 general chemistry01 natural sciencesArticleAnalytical Chemistrylcsh:QD241-441Electron density distributionlcsh:Organic chemistryComputational chemistryDrug DiscoveryDFT reactivity indicesNon-covalent interactionsOrganic chemistryReactivity (chemistry)Physical and Theoretical Chemistryelectron densityQuantum chemicalchemistry.chemical_classification010405 organic chemistryOrganic Chemistrymolecular electron density theory0104 chemical scienceschemistrynon-covalent interactionsModels ChemicalChemistry (miscellaneous)molecular electron density theory; DFT reactivity indices; electron localisation function; non-covalent interactions; electron density; molecular mechanisms; chemical reactivityMolecular MedicineDensity functional theoryGround stateelectron localisation functionchemical reactivityMolecules; Volume 21; Issue 10; Pages: 1319
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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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