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. Whereas the rate-determining transition state (TS) for nitration resembles the seco...

The 2,3,4-tri-toluenesulfonate ester derivatives of the methyl pyranosides of l-arabinose, d-ribose, d-lyxose, and d-xylose have been prepared, and their substitution reactions with various nucleophiles have been examined. For arabinose, xylose, and ribose, highly regioselective monosubstitutions were observed with benzoate, nitrite, and azide anions. These reactions have led to short and simpl...

A series of arylidine barbituric acid derivatives was synthesized by Knoevenagel condensation reaction of aromatic aldehydes with barbituric acid or thiobarbituric acid using dodecylbenzenesulfonic acid as a Brønsted acid-surfactant catalyst in aqueous media. Regardless of the nature of the substitution (electron-donating and -withdrawing), all the reactions were completed within 15-65 min in w...

A series of arylidine barbituric acid derivatives was synthesized by Knoevenagel condensation reaction of aromatic aldehydes with barbituric acid or thiobarbituric acid using dodecylbenzenesulfonic acid as a Brønsted acid-surfactant catalyst in aqueous media. Regardless of the nature of the substitution (electron-donating and -withdrawing), all the reactions were completed within 15-65 min in w...

The mechanism of olefin substitution at palladium(0) has been studied, and the results provide unique insights into the fundamental reactivity of electron-rich late transition metals. A systematic series of bathocuproine-palladium(0) complexes bearing trans-beta-nitrostyrene ligands (ns(X) = X-C(6)H(4)CH=CHNO(2); X = OCH(3), CH(3), H, Br, CF(3)), (bc)Pd(0)ns(X) (3(X)), was prepared and characte...