|
| |||||||||||
| |||||||||||
Full Screen- Title
- DECLARATION
- CERTIFICATE
- ACKNOWLEDGEMENT
- CONTENTS
- 1 The concept of strain and its importance in chemistry
- 1.1 Introduction
- 1.2 The concept of strain
- 1.3 Types of molecular strain
- 1.4 Chemical consequences of strain
- 1.5 Metbods of estimating strain energy (SE)
- 1.5.1 Strain energy from experiment
- 1.5.2 Strain energy from theoretical results
- Isodesmic reactions
- Homodesmic reactions
- 1.6 Systems included in the present study
- 1.7 Computational Details
- 2 Theoretical methods
- 2.1 Introduction
- 2.2 Hartree-Fock theory
- 2.3 Basis set
- 2.4 Perturbation theory
- 2.5 Density functional theory (DFT)
- 2.6 Theory of atoms in molecules
- 2.7 Natural bond orbital analysis
- 3 Literature survey
- 3.1 Introduction
- 3.2 Spiropentane, C5H8
- 3.3 [3]Triangulane, C7H10
- 3.4 [3]Rotane, C9H12
- 3.5 Azoniaspiropentane cation, C4H8N+
- 3.6 Spiropentasilane, Si5H8
- 3.7 Tetrasilaazoniaspiropentane cation, Si4H8N+
- 3.8 Cyclobutane, C4H8
- 3.9 Bicyclobutane, C4H6
- 3.10 Tetrahedrane, C4H4
- 3.11 Cyclotetrasilane, Si4H8
- 3.12 Bicyclotetrasilane, Si4H6
- 3.13 Tetrasilatetrahedrane, Si4H4
- 4 Spirocyclic systems
- 4.1 Spiropentane and its derivatives
- Scheme 1
- Spiro strain
- Scheme 2
- Scheme 3
- 4.2 [3] Triangulane and its derivatives
- Scheme 4
- Scheme 5
- 4.3 [3]Rotane and its derivatives
- Scheme 6
- Scheme 7
- 4.4 Azoniaspiropentane cation and its derivatives
- Scheme 8
- scheme 9
- 4.5 Spiropentasilane and its derivatives
- Scheme 10
- Scheme 11
- Scheme 12
- 4.6 Tetrasilaazoniaspiropentane cation and its derivatives
- Scheme 13
- 4.7 Conclusions
- 5 Tetrahedrane and related species
- 5.1 Introduction
- 5.2 Cyclobutane and its derivaties
- 5.3 Bicyclobutane and its derivatives
- 5.4 Tetrahedrane and its derivatives
- Scheme 17
- Isodesmic stabilization energy
- Scheme 18
- 5.5 Cycloletrasilane and its derivatives
- Scheme 19
- 5.6 Biclotetrasilane and its derivatives
- Scheme 20
- 5.7 Tetrasilatetrahedrane and its derivatives
- Scheme 21
- 5.8 Conclusions
- References
- APPENDIX