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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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Keywords:
- annulene derivatives /
- two-dimensional charge transfer molecule /
- the first hyperpolarizability /
- ultraviolet spectra
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[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 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 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 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 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 52 372]
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[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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[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 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 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 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 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 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 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 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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