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理论研究分子结构与双光子吸收性质之间的关系对于指导实验者设计与合成功能分子材料具有重要意义. 在杂化密度泛函水平上, 利用响应函数方法, 计算了一类以二乙烯硫/砜基为中心的新型电荷转移分子的双光子吸收截面, 并在相同计算水平上, 与联苯乙烯类强双光子吸收分子做了比较; 以新型电荷转移分子为基础, 利用异构效应, 设计出了可以增强双光子吸收强度的分子结构. 研究表明, 在可应用波长范围内, 该系列分子表现出较强的双光子吸收响应, 与相似共轭长度的强双光子吸收分子具有相同量级的双光子吸收截面; 二乙烯硫/砜基在分子中心作为吸电子基团可以形成有效的电荷转移分子; 改变咔唑基的连接方式可以有效提高双光子吸收截面. 该研究为实验合成新型双光子吸收分子材料提供了理论依据.
[1] Göppert-Mayer M 1931 Ann. Phys. 401 273
[2] Kaiser W, Garret C G B 1961 Phys. Rev. Lett. 7 229
[3] Helmchen F, Denk W 2005 Nat. Methods 2 932
[4] Spangler C W 1999 J. Mater. Chem. 9 2013
[5] Brown S B, Brown E A, Walker I 2004 Lancet Oncol. 5 497
[6] Walker E, Rentzepis P M 2008 Nat. Photonics 2 406
[7] Liu Z, Cao D, Chen Y, Fang Q 2010 Dyes Pigm. 86 63
[8] Charlot M, Porrès L, Entwistle C D, Beeby A, Marder T B, Blanchard-Desce M 2005 Phys. Chem. Chem. Phys. 7 600
[9] Huang T H, Yang D, Kang Z H, Miao E L, Lu R, Zhou H P, Wang F, Wang G W, Cheng P F, Wang Y H, Zhang H Z 2013 Opt. Mater. 35 467
[10] Kim H M, Cho B R 2009 Chem. Commun. 153
[11] Katan C, Terenziani F, Mongin O, Werts M H V, Porrés L, Pons T, Mertz J, Tretiak S, Blanchard-Desce M 2005 J. Phys. Chem. A 109 3024
[12] Arnbjerg J, Jiménez-Banzo A, Paterson M J, Nonell S, Borrell J I, Christiansen O, Ogilby P R 2007 J. Am. Chem. Soc. 129 5188
[13] Pawlicki M, Collins H A, Denning R G, Anderson H L 2009 Angew. Chem. Int. Ed. 48 3244
[14] Norman P, Macak P, Luo Y, Ågren H 1999 J. Chem. Phys. 110 7960
[15] Macak P, Norman P, Luo Y, Ågren H 2000 J. Chem. Phys. 112 1868
[16] Zhao B, Qi T L 2001 Acta Phys. Sin. 50 1699 (in Chinese) [赵波, 祁铁流 2001 物理学报 50 1699]
[17] Wang C K, Zhang Z, Ding M C, Li X J, Sun Y H, Zhao K 2010 Chin. Phys. B 19 103304
[18] Zhao K, Sun Y H, Wang C K, Luo Y, Zhang X, Yu X Q, Jiang M H 2005 Acta Phys. Sin. 54 2662 (in Chinese) [赵珂, 孙元红, 王传奎, 罗毅, 张献, 于小强, 蒋民华 2005 物理学报 54 2662]
[19] Liu P W, Zhao K, Han G C 2011 Chem. Phys. Lett. 514 226
[20] Han G C, Zhao K, Liu P W, Zhang L L 2012 Chin. Phys. B 21 118201
[21] Jia H H, Zhao K, Wu X L 2014 Chem. Phys. Lett. 612 151
[22] Monçalves M, Rampon D S, Schneider P H, Rodembusch F S, Silveira C C 2014 Dyes Pigm. 102 71
[23] Das S K, Lim C S, Yang S Y, Han J H, Cho B R 2012 Chem. Commun. 48 8395
[24] Huang Z L, Lei H, Li N, Qiu Z R, Wang H Z, Guo J D, Luo Y, Zhong Z P, Liu X F, Zhou Z H 2003 J. Mater. Chem. 13 708
[25] Lee H J, Sohn J, Hwang J, Park S Y, Choi H, Cha M 2004 Chem. Mater. 16 456
[26] Yao S, Ahn H Y, Wang X, Fu J, Van Stryland E W, Hagan D J, Belfield K D 2010 J. Org. Chem. 75 3965
[27] Luo Y, Norman P, Macak P, Ågren H 2000 J. Phys. Chem. A 104 4718
[28] Zhao K, Liu P W, Wang C K, Luo Y 2010 J. Phys. Chem. B 114 10814
[29] Olsen J, Jørgensen P 1985 J. Chem. Phys. 82 3235
[30] Monson P R, McClain W M 1970 J. Chem. Phys. 53 29
[31] Zhao K, Tu Y, Luo Y 2009 J. Phys. Chem. B 11310271
[32] Zhao K, Ferrighi L, Frediani L, Wang C K, Luo Y 2007 J. Chem. Phys. 126 204509
[33] Terenziani F, Parthasarathy V, Pla-Quintana A, Maishal T, Caminade A M, Majoral J P, Blanchard-Desce M 2009 Angew. Chem. Int. Ed. 48 8691
[34] Zhao K, Luo Y 2010 J. Phys. Chem. B 114 13167
-
[1] Göppert-Mayer M 1931 Ann. Phys. 401 273
[2] Kaiser W, Garret C G B 1961 Phys. Rev. Lett. 7 229
[3] Helmchen F, Denk W 2005 Nat. Methods 2 932
[4] Spangler C W 1999 J. Mater. Chem. 9 2013
[5] Brown S B, Brown E A, Walker I 2004 Lancet Oncol. 5 497
[6] Walker E, Rentzepis P M 2008 Nat. Photonics 2 406
[7] Liu Z, Cao D, Chen Y, Fang Q 2010 Dyes Pigm. 86 63
[8] Charlot M, Porrès L, Entwistle C D, Beeby A, Marder T B, Blanchard-Desce M 2005 Phys. Chem. Chem. Phys. 7 600
[9] Huang T H, Yang D, Kang Z H, Miao E L, Lu R, Zhou H P, Wang F, Wang G W, Cheng P F, Wang Y H, Zhang H Z 2013 Opt. Mater. 35 467
[10] Kim H M, Cho B R 2009 Chem. Commun. 153
[11] Katan C, Terenziani F, Mongin O, Werts M H V, Porrés L, Pons T, Mertz J, Tretiak S, Blanchard-Desce M 2005 J. Phys. Chem. A 109 3024
[12] Arnbjerg J, Jiménez-Banzo A, Paterson M J, Nonell S, Borrell J I, Christiansen O, Ogilby P R 2007 J. Am. Chem. Soc. 129 5188
[13] Pawlicki M, Collins H A, Denning R G, Anderson H L 2009 Angew. Chem. Int. Ed. 48 3244
[14] Norman P, Macak P, Luo Y, Ågren H 1999 J. Chem. Phys. 110 7960
[15] Macak P, Norman P, Luo Y, Ågren H 2000 J. Chem. Phys. 112 1868
[16] Zhao B, Qi T L 2001 Acta Phys. Sin. 50 1699 (in Chinese) [赵波, 祁铁流 2001 物理学报 50 1699]
[17] Wang C K, Zhang Z, Ding M C, Li X J, Sun Y H, Zhao K 2010 Chin. Phys. B 19 103304
[18] Zhao K, Sun Y H, Wang C K, Luo Y, Zhang X, Yu X Q, Jiang M H 2005 Acta Phys. Sin. 54 2662 (in Chinese) [赵珂, 孙元红, 王传奎, 罗毅, 张献, 于小强, 蒋民华 2005 物理学报 54 2662]
[19] Liu P W, Zhao K, Han G C 2011 Chem. Phys. Lett. 514 226
[20] Han G C, Zhao K, Liu P W, Zhang L L 2012 Chin. Phys. B 21 118201
[21] Jia H H, Zhao K, Wu X L 2014 Chem. Phys. Lett. 612 151
[22] Monçalves M, Rampon D S, Schneider P H, Rodembusch F S, Silveira C C 2014 Dyes Pigm. 102 71
[23] Das S K, Lim C S, Yang S Y, Han J H, Cho B R 2012 Chem. Commun. 48 8395
[24] Huang Z L, Lei H, Li N, Qiu Z R, Wang H Z, Guo J D, Luo Y, Zhong Z P, Liu X F, Zhou Z H 2003 J. Mater. Chem. 13 708
[25] Lee H J, Sohn J, Hwang J, Park S Y, Choi H, Cha M 2004 Chem. Mater. 16 456
[26] Yao S, Ahn H Y, Wang X, Fu J, Van Stryland E W, Hagan D J, Belfield K D 2010 J. Org. Chem. 75 3965
[27] Luo Y, Norman P, Macak P, Ågren H 2000 J. Phys. Chem. A 104 4718
[28] Zhao K, Liu P W, Wang C K, Luo Y 2010 J. Phys. Chem. B 114 10814
[29] Olsen J, Jørgensen P 1985 J. Chem. Phys. 82 3235
[30] Monson P R, McClain W M 1970 J. Chem. Phys. 53 29
[31] Zhao K, Tu Y, Luo Y 2009 J. Phys. Chem. B 11310271
[32] Zhao K, Ferrighi L, Frediani L, Wang C K, Luo Y 2007 J. Chem. Phys. 126 204509
[33] Terenziani F, Parthasarathy V, Pla-Quintana A, Maishal T, Caminade A M, Majoral J P, Blanchard-Desce M 2009 Angew. Chem. Int. Ed. 48 8691
[34] Zhao K, Luo Y 2010 J. Phys. Chem. B 114 13167
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