Studies of Substitution Reactions in Chromium(VI)–Fluorine Species

Quantum Chemical Studies of Aromatic Substitution Reactions

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 Kinetics and Mechanisms of Substitution Reactions of Trans-[Co(en)2CNCl]+ in Binary Mixed Solvent

The kinetics and mechanisms of the substitution reactions of trans-[Co(en)2CNCl]+ with unidentate anions,  , CN¯, I¯,  , Br¯ and SCN¯ in 60% v/v DMF-H2O binary solvent at 40.0±0.2 °C were studied spectrophotometrically. An Id mechanism was assigned for the replacement of chlorine by , CN¯ and I¯, an Ia one for...

Cytomorphological Studies in Dugesia Species of Iran

Symmetry Analysis in Mechanistic Studies of Nucleophilic Substitution and β-Elimination Reactions

A mechanistic study of the bimolecular nucleophilic substitution (SN2) reaction for halomethane CH3X (X = Cl, Br, or I) is approached by using symmetry principles and molecular orbital theory. The electrophilicity of the functionalized sp–carbon is attributable to a 2p-orbital-based antibonding MO along the C–X bond. This antibonding MO, upon accepting an electron pair from a nucleophile, gives...

Solvent-free Substitution Reactions of Solid Phosphines

Reactions of (η-RC5H4)Fe(CO)2I (R = H, Me) complexes with phosphine ligands PR′3 (R′ = Ph, m-Tol, p-C6H4OMe, p-C6H4Cl, p-C6H4F) have been performed under solvent-free conditions in the melt phase and generally yielded the ionic products [(η5-RC5H4)Fe(CO)2PR′3]I rather than the CO substituted products (η5-RC5H4)Fe(CO)(PR′3)I. The complexes have been characterised by IR, NMR and MS techniques. By...