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Full Screen- 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