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  • Title
  • DEDICATION
  • DECLARATION
  • CERTIFICATE
  • ACKNOWLEDGEMENT
  • Table of Contents
  • I. A Computational Study Involving Two Valence Isomers
  • 1.1. Introduction
  • 1.2. Benzene and its valence isomer Prismane
  • 1.3. How the work has been organised
  • II. Ab Initio Theoretical Methods in Chemical Research
  • 2.1. Introduction
  • 2.2. Theoretical Background
  • 2.3. Electron CorreIation methods
  • 2.4. Nomenclature
  • III. About Benzene, Prismane and Some Related Molecules
  • 3.1. Benzene, the epitome of aromaticity
  • 3.2. Quantitative criteria of aromaticity
  • 3.3. Azabenzene
  • 3.4. Hexaazabenzene
  • 3.5. Phosphabenzenes
  • 3.6. Hexaphosphabenzene
  • 3.7. Hexasilabenzene
  • 3.8. Prismane
  • 3.9. Aza analogues of prismane
  • 3.10. Silaprismane
  • 3.11. Hexaphoshaprismane
  • IV. Azabenzenes and Azaprismanes
  • 4.1. Introduction
  • 4.2. The method
  • 4.3. Results and discussion
  • 4.4. Relative stabilities of complement molecules
  • 4.5. Conclusions
  • V. Hexasilabenzene and Hexasilaprismane and Their Phospha Analogues
  • 5.1. Introduction
  • 5.2. The method
  • 5.3. Results and discussion
  • 5.4. Relative stabilities of complement molecules
  • 5.5. Conclusions
  • VI. Substituent Effect on Benzene and Prismane
  • 6.1. Introduction
  • 6.2. Effect of substitution using methyl groups
  • 6.3. Effect of substitution using silyl groups
  • 6.4. Persubstituted benzene and prismane
  • 6 5 AIM analysis
  • 6.6. Bond lengths in various persubstituted prismanes
  • 6.7. Bond lengths in various persubstituted benzenes
  • 6.8. Conclusion
  • VII. Substituent effect on hexasilabenzene and hexasilaprismane
  • 7.1. Introduction
  • 7.2, Effect of substitution using methyl groups
  • 7.3. Effect of substitution using silyl groups
  • 7.4. Persubstituted hexasilabenzene and hexasilaprismane
  • 7.5. Bond lengths in various persubstituted hexasilaprismanes
  • 7.6. Bond lengths in various persubstituted hexasilabenzenes
  • 7.7. Conclusion
  • References
  • APPENDIX