Quasi-RRHO approximation and DFT study for understanding the mechanism and kinetics of nitration reaction of benzonitrile with nitronium ion
Luís R. Domingo, Ahmad Seif, Elham Mazarei, Ehasn Zahedi, Temer S. Ahmadi
Topics & Concepts
ChemistryBenzonitrileNitrationComputational chemistryDensity functional theoryElectrophilic aromatic substitutionMarcus theoryElectrophileReaction mechanismElectrophilic substitutionReaction coordinatePhotochemistryPhysical chemistryKineticsReaction rate constantMedicinal chemistryOrganic chemistryCatalysisPhysicsQuantum mechanicsOrganic Chemistry Cycloaddition ReactionsAdvanced Chemical Physics StudiesFree Radicals and Antioxidants