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1. 1. Quantum Chemical Studies of Aromatic Substitution Reactions

   Författare :Magnus Liljenberg; Tore Brinck; Leif Eriksson; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : In this thesis, density functional theory (DFT) is used to investigate the mechanisms and reactivities of electrophilic and nucleophilic aromatic substitution reactions (SEAr and SNAr respectively). For SEAr, the σ-complex intermediate is preceded by one (halogenation) or two (nitration) π-complex intermediates. LÄS MER