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  • TITLE
  • CERTIFICATE
  • DECLARATION
  • ACKNOWLEDGEMENT
  • CONTENTS
  • 1. Bimolecular Nucleophilic Substitution Reactions
  • 1.1. Introduction
  • 1.2. Mechanisms in Aliphatic Nucfeophilic substitution
  • 1.3. Influence of Solvent, Nucleophile, Leaving Group and Substrate structure
  • 1.4. Abnormal Substitutions of Allyl Systems - The SN2 reactions
  • 1.5.Reaction Trajectories
  • 1.6. Systems included in the present study
  • 1.7.Computational details
  • 2. Theoretical Methods
  • 2.1. Introduction
  • 2.2 The Schrodinger equation
  • 2.3. Ab Initio Calculations
  • 2.4 Basis sets
  • 2.5 Moller-Plesset Perturbation Theory
  • 2.6. Natural Population Analysis
  • 3. Literature Survey
  • Factors influencing the extent and rate of abnormal bimolecular substitution
  • (a) Structure of the allylic system
  • Nature of the reagent
  • Solvent composition
  • 4. Effect of β-substitution in allyl systems
  • 4.1. Introduction
  • 4.2 Structural features of Reactants and Transition States
  • 4.2a. Reactant molecules
  • 4.2b. Ion-Molecule complexes
  • 4.2c.Transition states
  • 4.3 Charge distribution
  • 4.4 Energetics of different pathways
  • 4.5 Silicon analogues
  • 4.6. Conclusions
  • 5. Bimolecular Substitution in a system with extended conjugation - the C5 system
  • 5.1. Introduction
  • 5.2. Bimolecular substitution in chloride system
  • 5.3. SN2 reaction in 1-chloro pentane
  • 5.4. Bromide system
  • 5.5 Charge distribution
  • 5.6. Conclusions
  • References
  • APPENDIX Optimized geometries obtained at HF 6-3 l++G (d, p) level