Computational studies of the structures, reactions, and energetics of selected cyclic and sterically crowded species.

Cheng Mei-Fun.Thesis (M.Phil.)--Chinese University of Hong Kong, 2003.Includes bibliographical references.Abstracts in English and Chinese.Abstract --- p.iAcknowledgements --- p.iiiTable of Contents --- p.ivList of Tables --- p.viList of Figures --- p.viiiChapter Chapter 1 --- Introduction --- p.1Chapter 1.1 --- The Gaussian-3 Method --- p.1Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2Chapter 1.3 --- Density Functional Theory (DFT) --- p.3Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3Chapter 1.5 --- Remark on the Location of Transition Structures --- p.3Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4Chapter 1.7 --- Scope of the Thesis --- p.4Chapter 1.8 --- References --- p.5Chapter Chapter 2 --- Heats of Formation for the Azine Series: A Gaussian-3 Study --- p.7Chapter 2.1 --- Introduction --- p.7Chapter 2.2 --- Methods of Calculation and Results --- p.8Chapter 2.3 --- Discussion --- p.8Chapter 2.4 --- Conclusion --- p.9Chapter 2.5 --- Publication Note --- p.10Chapter 2.6 --- References --- p.10Chapter Chapter 3 --- Heats of Formation for Some Boron Hydrides: A Gaussian-3 Study --- p.16Chapter 3.1 --- Introduction --- p.16Chapter 3.2 --- Methods of Calculation and Results --- p.18Chapter 3.3 --- Discussion --- p.19Chapter 3.4 --- Conclusion --- p.21Chapter 3.5 --- Publication Note --- p.21Chapter 3.6 --- References --- p.21Chapter Chapter 4 --- Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane --- p.30Chapter 4.1 --- Introduction --- p.30Chapter 4.2 --- Methods of Calculation and Results --- p.32Chapter 4.3 --- Discussion --- p.34Chapter 4.3.1 --- Mono-tert-butylmethane --- p.34Chapter 4.3.2 --- Di-tert-butylmethane --- p.35Chapter 4.3.3 --- Tri-tert-butylmethane --- p.37Chapter 4.3.4 --- Tetra-tert-butylmethane --- p.38Chapter 4.4 --- Conclusion --- p.39Chapter 4.5 --- Publication Note --- p.40Chapter 4.6 --- References --- p.40Chapter Chapter 5 --- A Computational Study of the Diels-Alder Reactions Involving Acenes: Reactivity and Aromaticity --- p.49Chapter 5.1 --- Introduction --- p.49Chapter 5.2 --- Methods of Calculation and Results --- p.50Chapter 5.3 --- Discussion --- p.51Chapter 5.4 --- Conclusion --- p.53Chapter 5.5 --- Publication Note --- p.53Chapter 5.6 --- References --- p.53Chapter Chapter 6 --- A Computational Study of the Charge- Delocalized and Charge-Localized Forms of the Croconate and Rhodizonate Dianions --- p.65Chapter 6.1 --- Introduction --- p.65Chapter 6.2 --- Methods of Calculation and Results --- p.67Chapter 6.3 --- Discussion --- p.68Chapter 6.3.1 --- Charge-Localized Forms of C5052- (C2v) and C6O6 2-(C2v) --- p.68Chapter 6.3.2 --- Charge-Delocalized Forms of C5052- (D5h) and C6062- (D6h) --- p.71Chapter 6.4 --- Conclusion --- p.72Chapter 6.5 --- Publication Note --- p.73Chapter 6.6 --- References --- p.74Chapter Chapter 7 --- Conclusion --- p.89Appendix A --- p.90Appendix B --- p.9