毕业答辩--短链全氟磺酸（CnF2n +1SO3H，n=4～8）UV—VIS光谱的TD—DFT计算.pptVIP

为了准确又高效率的计算出全氟辛磺酸在一定波长内的最大吸收峰位置,我们用四个不同的基组对全氟辛磺酸分别进行了结构优化、频率计算,如图2所示。 从效率和准确度的角度去考虑，选择基组6-31+G(D,P)为本文计算中的最佳基组。 参考文献 [1]章涛, 王翠苹, 孙红文. 环境中全氟取代化合物的研究进展[J]. 安全与环境学报, 2008, 8(3), 22-28. [2]史亚利，潘媛媛，王杰明，蔡亚岐.全氟化合物的环境问题[J].化学进展.2009,3,2.1-2. [3] Liu Z. Z., Goddard J. D.?.predictions of the fluorine NMR chemical shifts of perfluorinated carboxylic acids, CnF2n+1 COOH(n = 6?8) [J]. J. Phys. Chem. A, 2009, 113 (50), 13921–13931. [4]Gebbink W. A., Hebert C.E, Letcher R.J. perfluorinated carboxylates and sulfonates and precursor compounds in herring gull eggs from colonies spanning the laurentian great lakes of North America. Environ. Sci. Technol., 2009, 43, 7443–7449. [5] Strynar Ye X.B, M.J, Nakayama S.F, Varns J, Helfant L, Lazorchak J, Lindstrom AB. perfluorinated compounds in whole fish homogenates from the ohio, Missouri, and Upper Mississippi Rivers, USA. Environ Pollut, 2008, 156: 1227–1232. [6]陈静, 张彭义, 刘剑. 全氟羧酸在185 nm 真空紫外光下的降解研究[J].. 环境科学, 2007, 8: 772–776 [7] Hori H, Nagaoka Y, Sano T, Kutsuna S. Chemosphere, 2008, 70(5): 800–806 [8] Hori H, Nagaoka Y, Yamamoto A, Sano T,environmental science technology, 2006, 40(3): 1049–1054 [9] Moriwaki,H. Chitakagi,Y., Butanaka,M. environ. sci. technol. 2005, 39, 3388-3392 [10] Vecitis C. D, Park H, Cheng J, Mader B T. journal of physical chemistry C, 2008, 112(43): 16850–16857 [11]Becker A. D. J.chem.phys. [J], 1993, 98: 5648-5652 [12]Cao M.H, Wang B.B, Yu H.S, Wang L.L, Yuan S.H, Chen J. photochemical decomposition of perfluorooctanoic acid in aqueous periodate with VUV and UV light irradiation. J Hazard Mate, 2010, 179: 1143–1146. [13] H. Hori, E. Hayakawa, H. Einaga, S. Kutsuna, K. Koike, T. Ibusuki, H. Kiatagawa,R. Arakawa, decomposition of environmentally persistent perfluorooctanoic acid in water by photochemical approaches, environ. Sci. Technol. 38 (2004) 6118–6124. [14]周公度, 段连运. 结构化学基础(第三版)[M]. 北京：北京大学出版社，2002, 164-165. [15]曾昭琼.有机化学(第三版)[M].高等教育出版社. 2004.6, 204-208. [16] Hori H , Takano Y, Koike