| Abstract | 第5-6页 |
| 摘要 | 第7-18页 |
| Table of Abbreviations | 第18-19页 |
| 1 Environmental Sulfonamide Antibiotics Pollutants,Research Progress, and SelectedComputational Chemistry Methods | 第19-43页 |
| 1.1 An Introduction to Environmental Behavior of Antibiotics | 第19-20页 |
| 1.2 General Characteristics of Sulfonamide Antibiotics (SAs) | 第20-21页 |
| 1.3 Worldwide Consumption of SAs | 第21页 |
| 1.4 Sources and Detection of SAs in the Environmental | 第21-25页 |
| 1.4.1 Occurrence of SAs in Manure | 第21-22页 |
| 1.4.2 Occurrence of SAs in Agriculture Soil and Sediments | 第22-23页 |
| 1.4.3 Occurrence of SAs in Waste,Sewage, and their Treatment Plants | 第23页 |
| 1.4.4 Occurrence of SAs in Surface water,Groundwater,Seawater andDrinking water | 第23-25页 |
| 1.5 Ecotoxicity and Environmental Risk Assessment of SAs | 第25-26页 |
| 1.6 Generation of Drug Resistance | 第26-27页 |
| 1.7 Research Progress in the Elimination of SAs | 第27-31页 |
| 1.7.1 Biotic Degradation of SAs | 第27页 |
| 1.7.2 Abiotic Degradation of SAs | 第27-31页 |
| 1.8 Introduction of Computational Chemistry Methods | 第31-41页 |
| 1.8.1 Schrodinger Equation | 第32-33页 |
| 1.8.2 Density Functional Theory(DFT) Method | 第33-36页 |
| 1.8.3 Time-Dependent Density Functional Theory (TDDFT) Method | 第36-40页 |
| 1.8.4 Intrinsic Reaction Coordinates (IRC) Method | 第40-41页 |
| 1.9 Gaussian-09 Software | 第41页 |
| 1.10 Summary of Research Design | 第41-43页 |
| 2 Computational Chemistry Study on Photodegradation Mechanisms ofSulfachloropyridazine and the Influence of Selected Metal Ions and Hydroxyl Radical | 第43-63页 |
| 2.1 Introduction | 第43-44页 |
| 2.2 Computational Chemistry Methods | 第44-45页 |
| 2.3 Result and Discussion | 第45-61页 |
| 2.3.1 Geometries Optimization of SCP Conformers | 第45-47页 |
| 2.3.2 Computational and Experimental Geometrical Parameters of SCP | 第47-49页 |
| 2.3.3 Triplet-Sensitized Photodegradation Mechanisms of SCP | 第49-51页 |
| 2.3.4 Enthalpy Change Analysis in SCP Degradation | 第51-53页 |
| 2.3.5 Influences of Metal Ions on Photodegradation of SCP | 第53-55页 |
| 2.3.6 Degradation Mechanisms of SCP by Hydroxyl Radical | 第55-61页 |
| 2.4 Summary | 第61-63页 |
| 3 Computational Chemistry Study on Photodegradation Mechanisms ofSulfamethoxypridazine with Dissolved Inorganic Matter and Hydroxyl Radical | 第63-81页 |
| 3.1 Introduction | 第63-64页 |
| 3.2 Computational Chemistry Methods | 第64页 |
| 3.3 Result and Discussion | 第64-79页 |
| 3.3.1 Geometries Optimization of SMP Conformers | 第64-66页 |
| 3.3.2 Computational and Experimental Geometrical Parameters of SMP | 第66-68页 |
| 3.3.3 Triplet-Sensitized Photodegradation Mechanisms of SMP | 第68-69页 |
| 3.3.4 Enthalpy Change Analysis in SMP degradation | 第69-70页 |
| 3.3.5 Influences of Anions and Cations Photodegradation of SMP | 第70-73页 |
| 3.3.6 Degradation Mechanisms of SMP by Hydroxyl Radical | 第73-79页 |
| 3.4 Summary | 第79-81页 |
| 4 Computational Chemistry Study of Direct and Indirect PhotodegradationMechanisms of Sulfameter and the Influence of Selected Metal Ions | 第81-103页 |
| 4.1 Introduction | 第81页 |
| 4.2 Computational Chemistry Methods | 第81-82页 |
| 4.3 Result and Discussion | 第82-101页 |
| 4.3.1 Geometries Optimization of two Dissociation Species of SME inWater | 第82-83页 |
| 4.3.2 Direct photodegradation Mechanisms of SME0 and SME | 第83-86页 |
| 4.3.3 Effects of Metal Ions on Photodegradation of Mechanisms of SME0 andSME | 第86-90页 |
| 4.3.4 Indirect Photodegradation Mechanisms of SME | 第90-101页 |
| 4.4 Summary | 第101-103页 |
| 5 Conclusion and Further Work | 第103-105页 |
| 5.1 Conclusion | 第103-104页 |
| 5.2 Further Work | 第104-105页 |
| Abstract of Innovation Points | 第105-106页 |
| References | 第106-127页 |
| Published Academic Papers during PhD Period | 第127-128页 |
| Acknowledgement | 第128-129页 |
| About the Author | 第129-131页 |
