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Full Screen- TITLE
- DEDICATION
- DECLARATION
- CERTIFICATE
- ACKNOWLEDGEMENT
- CONTENTS
- CHAPTER 1
- 1.1 INTRODUCTION
- 1.2 THE CONCEPT OF STRAIN AND ITS IMPORTANCE
- 1.3 ORIGIN AND NATURE OF STRAIN IN ORGANIC MOLECULES
- 1.4 ESTIMATION OF STRAIN ENERGIES
- 1.5 CEMICAL CONSEQUENCES OF STRAIN
- CHAPTER 2
- 2.1 THEORETICAL METHOD IN CHEMISTRY
- 2.2 MOLECULAR MECHANICS
- 2.2.1 THE FORCE FIELD
- 2.2.1a BOND STRETCHING AND BOND BENDING POTENTIALS
- 2.2.1b TORSIONAL POTENTIALS
- 2.2.1c NON BONDED INTERACTIONS
- 2.2.1d OTHER POTENTIALS
- 2.2.2 EVALUATION OF HEATS OF FORMATION
- 2.2.3 ENERGY MINIMISATION
- 2.2.4 FORCE FIELD PARAMETERISATION
- 2.2.5 DRAWBACKS OF THE METHOD
- 2.3 AB INITIO MOLECULAR ORBITAL THEORY
- 2.3.1 BASIS SET
- 2.3.2 ELECTRON CORRELATION METHODS
- 2.3.2a MOLLER-PLESSET PERTUBERATION TREATMENT
- 2.4 COMPUTATIONAL DETAILS
- CHAPTER 3
- 3. 1 INTRODUCTION
- 3.2 RESULTS AND DISCUSSION
- 3.2.1 THREE MEMBERED RINGS
- 3.2.2 FOUR MEMBERED RINGS
- 3.2.3 SPYROCYCLES
- 3.3 CONCLUTIONS
- TABLES
- REFERENCES
- APPENDIX OPTIMISED GEOMETRICS OBTAINED at HF / 6 3IG LEVEL