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Theoretical investigation of three-centered hydrogen bonds in DNA-DFT and NBO studies.

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

Identiferoai:union.ndltd.org:cuhk.edu.hk/oai:cuhk-dr:cuhk_324468
Date January 2003
ContributorsSze, Chun Ngai., Chinese University of Hong Kong Graduate School. Division of Chemistry.
Source SetsThe Chinese University of Hong Kong
LanguageEnglish, Chinese
Detected LanguageEnglish
TypeText, bibliography
Formatprint, xii, 80 leaves : ill. ; 30 cm.
RightsUse 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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