1. 毕业设计（论文）主要目标：
本研究的主要目的是研究35种PCB（多氯联苯）同系物在T1激发态的构象与其光反应活性之间的关系，并预测PCBs的主要光脱氯途径和光脱氯产物。
2. 毕业设计（论文）主要内容：
用时间相关密度泛函理论(TDDFT)测定多氯联苯在T1激发态的构象，用密度泛函理论(DFT)测定光脱氯反应的跃迁态和活化能，并与以往的实验结果进行比较。
3. 主要参考文献
[1] Almenningen, A., Bastiansen, O., Fernholt, L., 1985. Structure and barrier of internal rotation of biphenyl derivatives in the gaseous state: Part 1. The molecular structure and normal coordinate analysis of normal biphenyl and pedeuterated biphenyl. J. Mol. Struct. 128, 59–76.[2] Becke, A.D., 1993. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652.[3] Chang, F.-C., Chiu, T.-C., Yen, J.-H., Wang, Y.-S., 2003. Dechlorination pathways of ortho-substituted PCBs by UV irradiation in n-hexane and their correlation to the charge distribution on carbon atom. Chemosphere 51, 775–784.[4] Diamond, M.L., Melymuk, L., Csiszar, S.A., Robson, M., 2010. Estimation of PCBs stocks, emissions, and urban fate: will our policies reduce concentrations and exposure? Environ. Sci. Technol. 44, 2777–2783.[5] Eyheraguibel, B., Ter Halle, A., Richard, C., 2009. Photodegradation of bentazon, clopyralid, and triclopyr on model leaves: importance of a systematic evaluation of pesticide photostability on crops. J. Agric. Food Chem. 57, 1960–1966.[6] Fang, L., Huang, J., Yu, G., Wang, L., 2008. Photochemical degradation of six polybrominated diphenyl ether congeners under ultraviolet irradiation in hexane. Chemosphere 71, 258–267.[7] Fang, L., Huang, J., Yu, G., Li, X., 2009. Quantitative structure-property relationship studies for direct photolysis rate constants and quantum yields of polybrominated diphenyl ethers in hexane and methanol. Ecotoxicol. Environ. Saf. 72, 1587–1593.
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