Sze Chun Ngai. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2003. / Includes bibliographical references (leaves 71-75). / Abstracts in English and Chinese. / ABSTRACT --- p.iii / ACKNOWLEDGEMENTS --- p.vii / Chapter CHAPTER ONE: --- INTRODUCTION AND BACKGROUND --- p.1 / Chapter 1.1 --- Introduction --- p.1 / Chapter 1.2 --- Definitions of Hydrogen Bonds (H-bonds) --- p.1 / Chapter 1.3 --- Experimental Evidences of Hydrogen Bonding --- p.3 / Chapter 1.4 --- Three-Centered H-bonds --- p.5 / Chapter 1.5 --- Scope of the Thesis --- p.6 / Chapter CHAPTER TWO: --- THEORY AND COMPUTATIONAL DETAILS --- p.8 / Chapter 2.1 --- Introduction --- p.8 / Chapter 2.2 --- Theory --- p.9 / Chapter 2.2.1 --- Density Functional Theory (DFT) --- p.9 / Chapter 2.2.2 --- Chemical Shifts --- p.10 / Chapter 2.2.3 --- Spin-Spin Coupling Constants --- p.11 / Chapter 2.2.4 --- Natural Bond Orbital (NBO) Analysis --- p.13 / Chapter 2.3 --- Methodology --- p.16 / Chapter 2.3.1 --- Geometry Optimization --- p.16 / Chapter 2.3.2 --- Nuclear Magnetic Resonance (NMR) Properties --- p.21 / Chapter 2.3.3 --- NBO Analysis --- p.22 / Chapter 2.4 --- Geometry Optimization --- p.23 / Chapter 2.5 --- Summary --- p.29 / Chapter CHAPTER THREE: --- RESULTS AND DISCUSSION --- p.30 / Chapter 3.1 --- Introduction --- p.30 / Chapter 3.2 --- Comparison of Computed Results with X-ray Crystallography Data --- p.30 / Chapter 3.3 --- NMR properties --- p.33 / Chapter 3.3.1 --- Chemical Shifts --- p.33 / Chapter 3.3.2 --- Spin-Spin Coupling Constants --- p.38 / Chapter 3.4 --- Natural Bond Orbital (NBO) Analysis --- p.41 / Chapter 3.4.1 --- Determination of Three-centered H-bonds --- p.41 / Chapter 3.4.2 --- NBO Analysis of Different Interaction of Dimer Units --- p.43 / Chapter 3.4.3 --- Detailed Analysis of CC and CG Dimers --- p.64 / Chapter 3.5 --- Summary --- p.68 / Chapter CHAPTER FOUR: --- CONCLUDING REMARKS --- p.69 / REFERENCES --- p.71 / APPENDIX --- p.76
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324468 |
| Date | January 2003 |
| Contributors | Sze, Chun Ngai., 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, xii, 80 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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