| English abstract | 第3页 |
| Chinese abstract | 第5-7页 |
| Table content | 第7-9页 |
| CHAPTER 1: Introduction | 第9-22页 |
| 1． Tris(o-phenylenedioxy)cyclotriphosphazene (TPP) | 第9-13页 |
| 1．1 Clathrate materials | 第9-10页 |
| 1．2 Properties and applications | 第10-13页 |
| 2． Organic Light Emitting Devices (OLED) materials | 第13-18页 |
| 2．1 Light Emitting Diodes | 第13-14页 |
| 2．2 Structure of Organic Light Emitting Diodes | 第14-16页 |
| 2．3 8-Hydroxyquinoline-Metal Complexes | 第16-17页 |
| 2．4 Transition metal complexes | 第17-18页 |
| References | 第18-22页 |
| CHAPTER 2: Quantum Chemical Methods | 第22-35页 |
| 1． The Schrodinger equation | 第22页 |
| 2． The Bon-Oppenheimer approximation | 第22-23页 |
| 3． The Hartree-Fock method | 第23-27页 |
| 3．1 Slater determinant | 第23页 |
| 3．2 Post Hartree-Fock Method | 第23-24页 |
| 3．3 Mφller-Plesset perturbation theory | 第24-25页 |
| 3．4 Configuration Interaction | 第25-26页 |
| 3．5 Coupled Cluster | 第26-27页 |
| 4． Roothaan's equations | 第27-28页 |
| 5． Density functional theory (DFT) | 第28-31页 |
| 6． Time dependent Haltree-Fock and Density Fonctional Theory (TDHF and TDDFT) | 第31-33页 |
| References | 第33-35页 |
| CHAPTER 3: Theoretical study of tris(o-phenylenedioxy) cyclotrisphasphazene (TPP) electronic structure with ab initio and DFT methods | 第35-43页 |
| 1． Introduction | 第35页 |
| 2． Computational methods | 第35-36页 |
| 3． Results and discussion | 第36-41页 |
| 3．1 The ground state geometry | 第36-38页 |
| 3．2 Frontier orbitals analysis | 第38-39页 |
| 3．3 Cation and anion | 第39-41页 |
| 4． Conclusion | 第41-42页 |
| References | 第42-43页 |
| CHAPTER 4: Molecular geometry, electronic structure and optical properties study of meridianal tris(8-hydroxyquinolinato)gallium(III) with ab initio and DFT methods | 第43-61页 |
| 1． Introduction | 第43-44页 |
| 2． Computational methodology | 第44页 |
| 3． Results and discussion | 第44-55页 |
| 3．1 Ground state structure | 第44-48页 |
| 3．2 First excited state and optical properties | 第48-55页 |
| 4． The role of the central metal atom | 第55-58页 |
| 4．1 A comparative study of mer-Alq3 and mer-Gaq3 electronic structures | 第55-57页 |
| 4．2． The most likely true role of the metal atom | 第57-58页 |
| 5． Conclusion | 第58-59页 |
| References | 第59-61页 |
| CHAPTER 5: "CH"/N substituted mer-Gaq3 and mer-Alq3 derivatives; an effective approach for the tuning of emitting color | 第61-75页 |
| 1． Introduction | 第61页 |
| 2． Computational methodology | 第61-62页 |
| 3． Results and discussion | 第62-73页 |
| 3．1 Ground states | 第62-68页 |
| 3．2 The first excited state and photophysical properties | 第68-71页 |
| 3．3 The Metal-ligand bonding nature and optical spectra shifts in the "CH"/N substituted Gaq3 and Alq3 derivatives should be correlated | 第71-73页 |
| 4． Summary and conclusions | 第73-74页 |
| References | 第74-75页 |
| CHAPTER 6: DFT and TD-DFT investigation of the ground and excited states for dinuclear and mononuclear Copper(I)and Silver(I) complexes of 3,5-bis (trifluoromethyl) pyrazole and related Bis(pyrazolyl)borate | 第75-86页 |
| 1． Introduction | 第75页 |
| 2． Computational methods | 第75-76页 |
| 3． Results and discussion | 第76-83页 |
| 3．1 Ground states | 第76-80页 |
| 3．2 Excited states | 第80-82页 |
| 3．3． Comparison with experimental data available | 第82-83页 |
| 4． Conclusion | 第83-84页 |
| References | 第84-86页 |
| Acknowledgement | 第86页 |
