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
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324348 |
| Date | January 2003 |
| Contributors | Cheng, Mei-Fun., Chinese University of Hong Kong Graduate School. Division of Chemistry. |
| Source Sets | The Chinese University of Hong Kong |
| Language | English, Chinese |
| Detected Language | English |
| Type | Text, bibliography |
| Format | print, viii, 92 leaves : ill. ; 30 cm. |
| Rights | Use of this resource is governed by the terms and conditions of the Creative Commons “Attribution-NonCommercial-NoDerivatives 4.0 International” License (http://creativecommons.org/licenses/by-nc-nd/4.0/) |
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