6533b85efe1ef96bd12c08ca

RESEARCH PRODUCT

Unveiling the Unexpected Reactivity of Electrophilic Diazoalkanes in [3+2] Cycloaddition Reactions within Molecular Electron Density Theory

Nivedita AcharjeeMar Ríos-gutiérrezLuis R. Domingo

subject

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

description

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

yearjournalcountryeditionlanguage
2021-01-10
https://zenodo.org/record/5729626