DFT study of three-centered hydrogen bond in DNA base pairs.

Chiu Lai Fan.Thesis submitted in: December 2004.Thesis (M.Phil.)--Chinese University of Hong Kong, 2005.Includes bibliographical references (leaves [74-77]).Abstracts in English and Chinese.ABSTRACT (ENGLISH) --- p.iiiABSTRACT (CHINESE) --- p.vACKNOWLEDGMENTS --- p.viTABLE OF CONTENTS --- p.viiLIST OF FIGURES --- p.ixLIST OF TABLES --- p.xiLIST OF SYMBOLS --- p.xiiiChapter CHAPTER ONE --- INTRODUCTION AND BACKGROUND --- p.1Chapter 1.1 --- Introduction --- p.1Chapter 1.2 --- The nature of hydrogen bonding interactions --- p.2Chapter 1.3 --- Evidences of hydrogen bonding interactions --- p.4Chapter 1.4 --- Three-centered hydrogen bond --- p.4Chapter 1.4.1 --- Literature review of three-centered H-bonds --- p.6Chapter 1.4.2 --- Review of three-centered H-bonds characterization --- p.8Chapter 1.5 --- Cooperative effect --- p.12Chapter 1.6 --- Scope of thesis --- p.13Chapter CHAPTER TWO --- THEORY AND METHODOLOGY --- p.15Chapter 2.1 --- Introduction --- p.15Chapter 2.2 --- Theory --- p.16Chapter 2.2.1 --- Density Functional Theory (DFT) --- p.16Chapter 2.2.2 --- Natural Bonding Orbital Theory (NBO) --- p.19Chapter 2.2.3 --- Spin-Spin coupling constants --- p.22Chapter 2.2.4 --- Wiberg Bond Index --- p.24Chapter 2.3 --- Methodology --- p.25Chapter CHAPTER THREE --- RESULTS AND DISCUSSION --- p.32Chapter 3.1 --- The nature of three-centered hydrogen bond interaction --- p.32Chapter 3.1.1 --- Geometries --- p.32Chapter 3.1.2 --- Natural bond orbital analysis - Donor-acceptor interactions --- p.41Chapter 3.1.3 --- Spin-Spin coupling across the hydrogen bonds --- p.46Chapter 3.1.4 --- Wiberg bond index --- p.51Chapter 3.1.5 --- Proton transfer -Hydrogen bond strengths on the effect of remote proton transfer --- p.53Chapter 3.1.6 --- Cooperactive character in hydrogen bonding clusters --- p.65Chapter CHAPTER FOUR --- CONCLUSING REMARKS --- p.71REFERENCESAPPENDI