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

• Other Authors: Cheng, Mei-Fun.
• Format: Others
• Language: English; Chinese
• Published: 2003
• Subjects: Molecular theory; Molecular structure; Gaussian basis sets (Quantum mechanics); Quantum chemistry
• Online Access: http://library.cuhk.edu.hk/record=b5891491; http://repository.lib.cuhk.edu.hk/en/item/cuhk-324348

Cheng Mei-Fun. === Thesis (M.Phil.)--Chinese University of Hong Kong, 2003. === Includes bibliographical references. === Abstracts in English and Chinese. === Abstract --- p.i === Acknowledgements --- p.iii === Table of Contents --- p.iv === List of Tables --- p.vi === List of Figures --- p.viii === Chapter Chapter 1 --- Introduction --- p.1 === Chapter 1.1 --- The Gaussian-3 Method --- p.1 === Chapter 1.2 --- The G3 Method with Reduced Mφller-Plesset Order and Basis Set --- p.2 === Chapter 1.3 --- Density Functional Theory (DFT) --- p.3 === Chapter 1.4 --- Calculation of Thermodynamical Data --- p.3 === Chapter 1.5 --- Remark on the Location of Transition Structures --- p.3 === Chapter 1.6 --- Natural Bond Orbital (NBO) Analysis --- p.4 === Chapter 1.7 --- Scope of the Thesis --- p.4 === Chapter 1.8 --- References --- p.5 === Chapter Chapter 2 --- Heats of Formation for the Azine Series: A Gaussian-3 Study --- p.7 === Chapter 2.1 --- Introduction --- p.7 === Chapter 2.2 --- Methods of Calculation and Results --- p.8 === Chapter 2.3 --- Discussion --- p.8 === Chapter 2.4 --- Conclusion --- p.9 === Chapter 2.5 --- Publication Note --- p.10 === Chapter 2.6 --- References --- p.10 === Chapter Chapter 3 --- Heats of Formation for Some Boron Hydrides: A Gaussian-3 Study --- p.16 === Chapter 3.1 --- Introduction --- p.16 === Chapter 3.2 --- Methods of Calculation and Results --- p.18 === Chapter 3.3 --- Discussion --- p.19 === Chapter 3.4 --- Conclusion --- p.21 === Chapter 3.5 --- Publication Note --- p.21 === Chapter 3.6 --- References --- p.21 === Chapter Chapter 4 --- Structural and Energetics Studies of Tri- and Tetra-tert-butylmethane --- p.30 === Chapter 4.1 --- Introduction --- p.30 === Chapter 4.2 --- Methods of Calculation and Results --- p.32 === Chapter 4.3 --- Discussion --- p.34 === Chapter 4.3.1 --- Mono-tert-butylmethane --- p.34 === Chapter 4.3.2 --- Di-tert-butylmethane --- p.35 === Chapter 4.3.3 --- Tri-tert-butylmethane --- p.37 === Chapter 4.3.4 --- Tetra-tert-butylmethane --- p.38 === Chapter 4.4 --- Conclusion --- p.39 === Chapter 4.5 --- Publication Note --- p.40 === Chapter 4.6 --- References --- p.40 === Chapter Chapter 5 --- A Computational Study of the Diels-Alder Reactions Involving Acenes: Reactivity and Aromaticity --- p.49 === Chapter 5.1 --- Introduction --- p.49 === Chapter 5.2 --- Methods of Calculation and Results --- p.50 === Chapter 5.3 --- Discussion --- p.51 === Chapter 5.4 --- Conclusion --- p.53 === Chapter 5.5 --- Publication Note --- p.53 === Chapter 5.6 --- References --- p.53 === Chapter Chapter 6 --- A Computational Study of the Charge- Delocalized and Charge-Localized Forms of the Croconate and Rhodizonate Dianions --- p.65 === Chapter 6.1 --- Introduction --- p.65 === Chapter 6.2 --- Methods of Calculation and Results --- p.67 === Chapter 6.3 --- Discussion --- p.68 === Chapter 6.3.1 --- Charge-Localized Forms of C5052- (C2v) and C6O6 2-(C2v) --- p.68 === Chapter 6.3.2 --- Charge-Delocalized Forms of C5052- (D5h) and C6062- (D6h) --- p.71 === Chapter 6.4 --- Conclusion --- p.72 === Chapter 6.5 --- Publication Note --- p.73 === Chapter 6.6 --- References --- p.74 === Chapter Chapter 7 --- Conclusion --- p.89 === Appendix A --- p.90 === Appendix B --- p.92