Cheung Chung Hong. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 126-137). / Abstracts in English and Chinese. / ABSTRACT (English version) --- p.iii / ABSTRACT (Chinese version) --- p.vi / ACKNOWLEDGMENTS --- p.viii / TABLE OF CONTENTS --- p.ix / LIST OF FIGURES --- p.xiii / LIST OF TABLES --- p.xvii / Chapter CHAPTER ONE: --- INTRODUCTION --- p.1 / Chapter 1.1 --- Molecular Structure Determination --- p.1 / Chapter 1.2 --- Methods for Structure Determination --- p.1 / Chapter 1.2.1 --- Infrared (IR) Spectroscopy --- p.1 / Chapter 1.2.2 --- Electron Microscopy (EM) --- p.2 / Chapter 1.2.3 --- X-ray Diffraction (XRD) --- p.2 / Chapter 1.2.4 --- Nuclear Magnetic Resonance (NMR) Spectroscopy --- p.3 / Chapter 1.3 --- Solid State NMR Spectroscopy 一 Chemical Shielding Tensor --- p.4 / Chapter 1.4 --- Scope of This Thesis --- p.6 / Chapter CHAPTER TWO: --- PRINCIPLE AND THEORY --- p.7 / Chapter 2.1 --- Introduction --- p.7 / Chapter 2.2 --- Chemical Shielding Tensor (CST) --- p.7 / Chapter 2.2.1 --- Basis of Nuclear Magnetic Resonance --- p.7 / Chapter 2.2.2 --- Theoretical Description of CST --- p.8 / Chapter 2.3 --- CST Calculation --- p.11 / Chapter 2.3.1 --- Ramsey's Theory --- p.11 / Chapter 2.3.2 --- Gauge-including Atomic Orbitals (GIAO) Method --- p.13 / Chapter 2.4 --- Density Functional Theory (DFT) --- p.14 / Chapter 2.4.1 --- KS Theorem --- p.14 / Chapter 2.4.2 --- B3LYP - Hybrid DFT Functional --- p.16 / Chapter 2.5 --- Molecular Mechanic (MM) --- p.16 / Chapter 2.5.1 --- Basis Principle 一 Ball and Spring Model --- p.16 / Chapter 2.5.2 --- MM+ --- p.18 / Chapter 2.5.2.1 --- Bond Stretching --- p.18 / Chapter 2.5.2.2 --- Bond Bending --- p.19 / Chapter 2.5.2.3 --- Torsional Motion --- p.19 / Chapter 2.5.2.4 --- van der Waals Interaction --- p.19 / Chapter 2.5.2.5 --- Electrostatic Interaction --- p.20 / Chapter 2.5.2.6 --- Stretching-bending Interaction --- p.21 / Chapter 2.6 --- Isodesmic Reaction --- p.21 / Chapter CHAPTER THREE: --- METHODOLOGY AND EVALUATION --- p.23 / Chapter 3.1 --- Introduction --- p.23 / Chapter 3.2 --- Computational Method --- p.24 / Chapter 3.2.1 --- Evaluation of Different NMR Computation Level --- p.24 / Chapter 3.2.2 --- Computational Error 一 Round Off Error --- p.32 / Chapter 3.3 --- Local Structure Determination and Evaluation --- p.34 / Chapter 3.3.1 --- Methodology --- p.34 / Chapter 3.3.2 --- Definition of Local Structure --- p.37 / Chapter 3.3.3 --- Models used in Local Structure Determination --- p.37 / Chapter 3.3.3.1 --- Model without CST Modification (Mod-1) --- p.38 / Chapter 3.3.3.2 --- Models with CST Modification --- p.39 / Chapter 3.3.3.2.1 --- Model Using Correction Factors (Mod-2) --- p.39 / Chapter 3.3.3.2.2 --- Model Using Linear Equation (Mod-3) --- p.40 / Chapter 3.3.4 --- Evaluation - Me2P(S)C(OH)R1R2 --- p.41 / Chapter 3.4 --- Determination of Possible Conformation in Powder and Evaluation --- p.53 / Chapter 3.4.1 --- Introduction --- p.53 / Chapter 3.4.2 --- Methodology --- p.54 / Chapter 3.4.2.1 --- Preparation of Calibration Curve --- p.54 / Chapter 3.4.2.2 --- Determination of Possible Conformation Contributing to the Observed CST --- p.57 / Chapter 3.4.3 --- Evaluation --- p.59 / Chapter 3.5 --- Discussion --- p.72 / Chapter 3.5.1 --- Factors Affecting CST --- p.72 / Chapter 3.5.1.1 --- Inter-molecular Interaction --- p.72 / Chapter 3.5.1.1.1 --- O-H----S --- p.73 / Chapter 3.5.1.1.2 --- C-H----S --- p.78 / Chapter 3.5.1.1.3 --- van der Waals Forces --- p.80 / Chapter 3.5.1.2 --- Conformation --- p.81 / Chapter 3.5.2 --- Effect of Experimental Error on the Calculated Structure --- p.82 / Chapter 3.6 --- Summary --- p.84 / Chapter CHAPTER FOUR: --- APPLICATIONS --- p.86 / Chapter 4.1 --- Introduction --- p.86 / Chapter 4.2 --- Tetramethyldiphoshine Disulfide (TMPS) --- p.86 / Chapter 4.2.1 --- Local Structure --- p.87 / Chapter 4.2.2 --- Conformation --- p.92 / Chapter 4.3 --- "Carbon Compounds : 1,3,5-Trimethoxybenzene (1,3,5-TMB) and 1,4-Dimethoxybenzene (1,4-DMB)" --- p.97 / Chapter 4.3.1 --- Local Structure --- p.98 / Chapter 4.3.2 --- Conformation --- p.103 / Chapter 4.4 --- Conclusion --- p.110 / Chapter CHAPTER FIVE: --- CONCLUSIONS --- p.111 / APPENDIX --- p.114 / REFERENCES --- p.126
| Identifer | oai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_325430 |
| Date | January 2005 |
| Contributors | Cheung, Chung Hong., 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, xxiii, 137 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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