Search results for "conceptual DFT"

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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity.

2016

Indexación: Web of Science Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature. Herein, global quantities like the electronic chemical potential μ, the electrophilicity ω and the nucleophilicity N indices, and local condensed indices like the electrophilic and nucleophilic Parr functions, as the most relevant indices for the study of organic reactivity, are discussed. http://www.mdpi.com/1420-3049/21/6/748

Chemical PhenomenaNucleophilicityChemistry OrganicPharmaceutical ScienceElectronsnucleophilicityReview010402 general chemistry01 natural sciencesreactivity indicesAnalytical ChemistryMolecular electron density theorylcsh:QD241-441Reactivity indicesNucleophilelcsh:Organic chemistryconceptual DFTParr functionsComputational chemistryDrug DiscoveryOrganic chemistryReactivity (chemistry)Physical and Theoretical ChemistryElectrophilicity010405 organic chemistryChemistryOrganic Chemistrymolecular electron density theory0104 chemical sciencesChemistry (miscellaneous)Conceptual DFTElectrophileMolecular MedicineQuantum TheoryDensity functional theoryelectrophilicityMolecules (Basel, Switzerland)
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Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory

2021

The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6-311G (d,p) computational level. These pmr-type 32CA reactions follow an asynchronous one-step mechanism with activation enthalpies ranging from 17.7 to 27.9 kcal&middot

analytical_chemistryExergonic reactiondiazoalkanes010405 organic chemistryNorbornadienemolecular electron density theoryGeneral Medicine010402 general chemistry01 natural sciencesCycloadditionElectron localization function3. Good health0104 chemical scienceslcsh:Chemistrychemistry.chemical_compoundlcsh:QD1-999conceptual DFTchemistryNucleophileComputational chemistryelectron localization functionElectrophilenorbornadieneReactivity (chemistry)Acetonitrile
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