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The relationships study of structure-nonlinear optical property of two-dimensional charge transfer molecules substituted annulenes

Han Kui Li Ming-Xue Li Hai-Peng Wu Yu-Xi Tang Gang Wu Qiong-Hua Tong Xing Zhong Qi

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The relationships study of structure-nonlinear optical property of two-dimensional charge transfer molecules substituted annulenes

Han Kui, Li Ming-Xue, Li Hai-Peng, Wu Yu-Xi, Tang Gang, Wu Qiong-Hua, Tong Xing, Zhong Qi
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  • The molecular first hyperpolarizabilities β and ultraviolet spectra of two-dimensional charge transfer (2DCT) substituted annulenes by employing MP2 and TD-DFT approach, respectively. It is found that these 2DCT molecules 2—6 possess larger β values and blue-shifted absorption spectra in comparison with 1DCT molecules 8 and 9. It is helpful to solve the nonlinearity-transparency trade-off. For 2DCT molecules 2—7, values of β depend on the band length alternation (BLA) and when the BLA increases, the values of β decrease. Moreover, there is not a relationship between β and HOMO-LUMO energy gap ΔEHL for 2DCT molecules. The maximum absorption wavelength λmax of 2DCT molecules originates from deeper energy level orbital transition than HOMO→LUMO transition.
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    Liang X R, Zhao B, Zhou Z H 2006 Acta Phys. Sin. 55 723 ( in Chinese )[梁小蕊、赵 波、周志华 2006物理学报 55 723]

    [2]

    Huang X M, Tao L M, Guo Y H, Gao Y, Wang C K, 2007 Acta Phys. Sin. 56 2570 ( in Chinese )[黄晓明、陶丽敏、郭雅慧、高 云、王传奎 2007 物理学报 56 2570]

    [3]

    Li H P, Han K, Lu Z P, Shen X P, Huang Z M, Zhang W T, Bai L 2006 Acta Phys. Sin. 55 1827 ( in Chinese ) [李海鹏、韩 奎、逯振平、沈晓鹏、黄志敏、张文涛、白 磊 2006物理学报 55 1827]

    [4]

    Lu Z P, Han K, Li H P, Zhang W T , Huang Z M, Shen X P, Zhang Z H, Bai L 2007 Acta Phys. Sin. 56 5843 ( in Chinese )[逯振平、韩 奎、李海鹏、张文涛、黄志敏、沈晓鹏、张兆慧、白 磊 2007物理学报 56 5843]

    [5]

    Su Y, Wang C K, Wang Y H, Tao L M 2004 Acta Phys. Sin. 53 2112 ( in Chinese ) [苏 燕 、王传奎、王彦华、陶丽敏 2004 物理学报 53 2112]

    [6]

    Zheng Y D, Li J Q, Li Q F 2003 Acta Phys. Sin. 52 372 ( in Chinese )[郑仰东、李俊庆、李淳飞 2003物理学报52 372]

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    Thackara J I, Lipscomb G F, Stiller M A, Ticknor A J, Lytel R 1988 Appl. Phys. Lett. 52 1031

    [8]

    Meng F Q, Xu D, Ren Q, Yuan D R, Lu M K, Zhang G H, Zhou X, Wang X Q, Guo S Y, Fang C S, Wang X, Lu Z H, Cui Y P 2000 Acta Chem. Sin. 4 384 ( in Chinese )[孟凡青、许 东、任 诠、袁多荣、吕孟凯、张光辉、赵 显、王新强、郭世义、房昌水、汪 昕、陆祖宏、崔一平 2000化学学报 4 384]

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    Cheng L T, Tam W, Stevenson S, Meredith G R, Rikken G, Marder S R 1991 J. Phys. Chem. 95 10631

    [10]

    Marder S R, Perry J W, Bourhill G, Gorman C, Tiemann B, Mansour K 1993 Science 261 186

    [11]

    Singer K D, Sohn J F, King L A, Gordon H M, Katz H E, Dirk C W 1989 J. Opt. Soc. Am. B 6 1339

    [12]

    He M, Leslie T, Garner S, DeRose M, Cites J 2004 J. Phys. Chem. B 108 8731

    [13]

    Kang H, Evmenenko G, Dutta P, Clays K, Song K, Marks T J 2006 J. Am. Chem. Soc. 128 6194

    [14]

    Carella A, Borbone F, Caruso U, Centore R, Roviello A, Barsella A, Quatela A 2007 Macromol. Chem. Phys. 208 1900

    [15]

    Weiss E A, Sinks L E, Lukas A S, Chernick E T, Ratner M A, Wasielewski M R 2004 J. Phys. Chem. B 108 10309

    [16]

    Zhang C Z, Lu C, Zhu J, Wang C Y, Lu G Y, Wang C S, Wu D L, Liu F, Cui Y 2008 Chem. Mater. 20 4628

    [17]

    Bunz U H F, Rubin Y, Tobe Y 1999 Chem. Soc. Rev. 28 107

    [18]

    Pak L J, Weakley T J R, Haley M M 1999 J. Am. Chem. Soc. 121 8182

    [19]

    Zhou Q, Carroll P J, Swager T M 1994 J. Org. Chem. 59 1294

    [20]

    Baldwin K P, Matzger A J, Scheiman D J, Tessier C A, Vollhardt K P C, Youngs W J 1995 Synlett 8 1215

    [21]

    Wang L, Hu H F, Wei J W, Ceng H, Yu Y S, Wang Z Y, Zhang L J 2008 Acta Phys. Sin. 57 2987 ( in Chinese )[王 磊、胡惠芳、韦建卫、曾 晖、于滢溹、王志勇、张丽娟 2008 物理学报 57 2987]

    [22]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A 2003 Gaussian 03, Revision B. 03. Gaussian, Inc., Pittsburgh PA

    [23]

    Irngartinger H, Leiserowitz L, Schmidt G M J 1970 Chem. Ber. 103 1119

    [24]

    Ye C, Zyss J 1996 Theory and Practice of Nonlinear Optical Molecules ( Beijing: Chemical Industry Press ) ( in Chinese )[叶成、习斯 J 1996 分子非线性光学的理论与实践 ( 北京: 化学工业出版社 ) ]

    [25]

    Yang M, Champagne B 2003 J. Phys. Chem. A 107 3942

    [26]

    Li H P, Han K, Shen X P, Lu Z P, Huang Z M, Zhang W T, Zhang Z H, Bai L 2006 J. Mol. Struct. (THEOCHEM) 767 113

    [27]

    Yoshimura T, Inaba A, Sonoda M, Tahara K, Tobe Y, Williams R V 2006 Org. Lett. 8 2933

    [28]

    Wan W B, Brand S C, Pak J J, Haley M M 2000 Chem. Eur. J. 6 2044

    [29]

    Sarkar A, Pak J J, Rayfield G W, Haley M M 2001 J. Mater. Chem. 11 2943

    [30]

    Chu Q H, Pang Y 2004 Spectrochimica Acta Part A 60 1459

    [31]

    Anand S, Varnavski,O, Marsden J A, Haley M M, Schlegel H B, Goodson T 2006 J.Phys. Chem. A 110 1305

  • [1]

    Liang X R, Zhao B, Zhou Z H 2006 Acta Phys. Sin. 55 723 ( in Chinese )[梁小蕊、赵 波、周志华 2006物理学报 55 723]

    [2]

    Huang X M, Tao L M, Guo Y H, Gao Y, Wang C K, 2007 Acta Phys. Sin. 56 2570 ( in Chinese )[黄晓明、陶丽敏、郭雅慧、高 云、王传奎 2007 物理学报 56 2570]

    [3]

    Li H P, Han K, Lu Z P, Shen X P, Huang Z M, Zhang W T, Bai L 2006 Acta Phys. Sin. 55 1827 ( in Chinese ) [李海鹏、韩 奎、逯振平、沈晓鹏、黄志敏、张文涛、白 磊 2006物理学报 55 1827]

    [4]

    Lu Z P, Han K, Li H P, Zhang W T , Huang Z M, Shen X P, Zhang Z H, Bai L 2007 Acta Phys. Sin. 56 5843 ( in Chinese )[逯振平、韩 奎、李海鹏、张文涛、黄志敏、沈晓鹏、张兆慧、白 磊 2007物理学报 56 5843]

    [5]

    Su Y, Wang C K, Wang Y H, Tao L M 2004 Acta Phys. Sin. 53 2112 ( in Chinese ) [苏 燕 、王传奎、王彦华、陶丽敏 2004 物理学报 53 2112]

    [6]

    Zheng Y D, Li J Q, Li Q F 2003 Acta Phys. Sin. 52 372 ( in Chinese )[郑仰东、李俊庆、李淳飞 2003物理学报52 372]

    [7]

    Thackara J I, Lipscomb G F, Stiller M A, Ticknor A J, Lytel R 1988 Appl. Phys. Lett. 52 1031

    [8]

    Meng F Q, Xu D, Ren Q, Yuan D R, Lu M K, Zhang G H, Zhou X, Wang X Q, Guo S Y, Fang C S, Wang X, Lu Z H, Cui Y P 2000 Acta Chem. Sin. 4 384 ( in Chinese )[孟凡青、许 东、任 诠、袁多荣、吕孟凯、张光辉、赵 显、王新强、郭世义、房昌水、汪 昕、陆祖宏、崔一平 2000化学学报 4 384]

    [9]

    Cheng L T, Tam W, Stevenson S, Meredith G R, Rikken G, Marder S R 1991 J. Phys. Chem. 95 10631

    [10]

    Marder S R, Perry J W, Bourhill G, Gorman C, Tiemann B, Mansour K 1993 Science 261 186

    [11]

    Singer K D, Sohn J F, King L A, Gordon H M, Katz H E, Dirk C W 1989 J. Opt. Soc. Am. B 6 1339

    [12]

    He M, Leslie T, Garner S, DeRose M, Cites J 2004 J. Phys. Chem. B 108 8731

    [13]

    Kang H, Evmenenko G, Dutta P, Clays K, Song K, Marks T J 2006 J. Am. Chem. Soc. 128 6194

    [14]

    Carella A, Borbone F, Caruso U, Centore R, Roviello A, Barsella A, Quatela A 2007 Macromol. Chem. Phys. 208 1900

    [15]

    Weiss E A, Sinks L E, Lukas A S, Chernick E T, Ratner M A, Wasielewski M R 2004 J. Phys. Chem. B 108 10309

    [16]

    Zhang C Z, Lu C, Zhu J, Wang C Y, Lu G Y, Wang C S, Wu D L, Liu F, Cui Y 2008 Chem. Mater. 20 4628

    [17]

    Bunz U H F, Rubin Y, Tobe Y 1999 Chem. Soc. Rev. 28 107

    [18]

    Pak L J, Weakley T J R, Haley M M 1999 J. Am. Chem. Soc. 121 8182

    [19]

    Zhou Q, Carroll P J, Swager T M 1994 J. Org. Chem. 59 1294

    [20]

    Baldwin K P, Matzger A J, Scheiman D J, Tessier C A, Vollhardt K P C, Youngs W J 1995 Synlett 8 1215

    [21]

    Wang L, Hu H F, Wei J W, Ceng H, Yu Y S, Wang Z Y, Zhang L J 2008 Acta Phys. Sin. 57 2987 ( in Chinese )[王 磊、胡惠芳、韦建卫、曾 晖、于滢溹、王志勇、张丽娟 2008 物理学报 57 2987]

    [22]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A 2003 Gaussian 03, Revision B. 03. Gaussian, Inc., Pittsburgh PA

    [23]

    Irngartinger H, Leiserowitz L, Schmidt G M J 1970 Chem. Ber. 103 1119

    [24]

    Ye C, Zyss J 1996 Theory and Practice of Nonlinear Optical Molecules ( Beijing: Chemical Industry Press ) ( in Chinese )[叶成、习斯 J 1996 分子非线性光学的理论与实践 ( 北京: 化学工业出版社 ) ]

    [25]

    Yang M, Champagne B 2003 J. Phys. Chem. A 107 3942

    [26]

    Li H P, Han K, Shen X P, Lu Z P, Huang Z M, Zhang W T, Zhang Z H, Bai L 2006 J. Mol. Struct. (THEOCHEM) 767 113

    [27]

    Yoshimura T, Inaba A, Sonoda M, Tahara K, Tobe Y, Williams R V 2006 Org. Lett. 8 2933

    [28]

    Wan W B, Brand S C, Pak J J, Haley M M 2000 Chem. Eur. J. 6 2044

    [29]

    Sarkar A, Pak J J, Rayfield G W, Haley M M 2001 J. Mater. Chem. 11 2943

    [30]

    Chu Q H, Pang Y 2004 Spectrochimica Acta Part A 60 1459

    [31]

    Anand S, Varnavski,O, Marsden J A, Haley M M, Schlegel H B, Goodson T 2006 J.Phys. Chem. A 110 1305

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Publishing process
  • Received Date:  05 November 2009
  • Accepted Date:  10 December 2009
  • Published Online:  15 September 2010

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