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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