Browse > Article
http://dx.doi.org/10.5012/bkcs.2014.35.5.1391

Quantum Chemical Designing of Novel Organic Non-Linear Optical Compounds  

Mahmood, Asif (Department of Chemistry, University of Sargodha)
Abdullah, Muhammad Imran (Institute of Chemistry, University of the Punjab)
Nazar, Muhammad Faizan (Department of Chemistry, University of Gujrat)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.5, 2014 , pp. 1391-1396 More about this Journal
Abstract
In the present study, ten metal free non-linear optical (NLO) compounds have been designed. These compounds have designed by structural modification of (2-cyano-5-(4-(phenyl(4-vinylphenyl)amino)phenyl) penta-2,4-dienoic acid (TC4). Density functional theory was used for structure optimization and determination of photo-physical properties. These compounds contain triphenylamine as electron-donor and cyanoacrylic acid as acceptor. Five ${\pi}$-spacers are used to connect the donor and acceptor. Two auxiliary donors are also used to assist the donor. Results of this study indicate that stronger electron-donating auxiliary groups and longer ${\pi}$-conjugation enhance NLO response. Major absorption peaks of all systems were in the visible region. These absorption peaks are associated with the ${\pi}-{\pi}^*$ transitions of the entire molecule. From calculations it is clear that all system will be good NLO material. The present calculations will provide new ways for experimentalists to synthesize high-performance NLO material.
Keywords
Polarizability; Hyperpolarizability; TC4; Density functional theory;
Citations & Related Records
연도 인용수 순위
  • Reference
1 Heflin, J. R.; Wong, K. Y.; Zamani-Khamiri, O.; Garito, A. F. Phys. Rev. B 1988, 38, 1573.
2 Lacroix, P. G. Eur. J. Inorg. Chem. 2001, 339-348.
3 Cai, Y. M.; Yamada, S.; Zamani-Khamiri, O.; Garito, A. F. Phys. Rev. B 1997, 55, 12982-12988.   DOI
4 Lalama, S. J.; Garito, A. F. Phys. Rev. A 1979, 20, 1179.   DOI
5 Ramasesha, S.; Soos, Z. G. Chem. Phys. Lett. 1988, 153, 171.   DOI
6 Shi, R. F., Wu, M. H.; Yamada, S.; Cai, Y. M.; Garito, A. F. Appl. Phys. Lett. 1993, 63, 1173.   DOI
7 Costes, J. P.; Lamere, J. F.; Lepetit, C.; Lacroix, P. G.; Dahan, F. Inorg. Chem. 2005, 44, 1973-1982.   DOI
8 Di Bella, S.; Fragala, I. Synth. Met. 2000, 115, 191-196.   DOI
9 Garito, A.F.; Shi, R.F.; Wu, M.H. Phys. Today 1994, 47, 51.
10 Hendrickx, E.; Clays, K.; Persoons, A.; Dehu, C.; Bredas, J. L. J. Am. Chem. Soc. 1995, 117, 3547.   DOI
11 Mignani, G.; Kramer, A.; Puccetti, G.; Ledoux, I.; Soula, G.; Zyss, J.; Meyrueix, R. Organometallics 1990, 9, 2640.   DOI
12 Baggioli, A.; Crescenzi, O.; Field, M. J.; Castiglione, F.; Raos, G. Phys. Chem. Chem. Phys. 2013, 15, 1130.   DOI
13 Mignani, G.; Kramer, A.; Puccetti, G.; Ledoux, I.; Soula, G. Organometallics 1991, 10, 3656.   DOI
14 Zhang, J.; Kan, Y.; Li, H.; Geng, Y.; Wu, Y.; Su, Z. M. Dyes Pigm. 2012, 95, 313.   DOI
15 Wang, Y.; Cheng, X.; Yang, X.; Yang, X. J. Solution Chem. 2006, 35, 869.   DOI
16 Karakas, A.; Elmali, A.; Unver, H. Spectrochimica Acta Part A 2007, 68, 567.   DOI
17 Ma, X.; Wu, W.; Zhang, Q.; Guo, F.; Meng, F.; Hua, J. Dyes Pigm. 2009, 82, 353.   DOI
18 Ning, Z.; Tian, H. Chem. Comm. 2009, 5483.
19 Hagberg, D. P.; Edvinsson, T.; Marinado, T.; Boschloo, G.; Hagfeldt, A.; Sun, L. Chem. Commun. 2006, 2245.
20 Zhang, C. R.; Liu, Z. J.; Chen, Y. H.; Wu, Y. Z.; Yuan, L. H. J. Mol. Struct.: THEOCHEM 2009, 899, 86.   DOI   ScienceOn
21 Oudar, J. L.; Chemla, D. S. J. Chem. Phys. 1977, 66, 2664.   DOI
22 Tai, C. K.; Chen, Y. J.; Chang, H. W.; Yeh, P. L.; Wang, B. C. Comp. Theor. Chem. 2011, 971, 42.   DOI
23 Li, G.; Zhou, Y.; Cao, X.; Bao, P.; Jiang, K.; Lin, Y.; Yang, L. M. Chem. Comm. 2009, 2201, 2203.
24 Tian, H. N.; Yang, X. H.; Pan, J. G.; Chen, R. K.; Liu, M.; Zhang, Q. Y.; Hagfeldt, A.; Sun, L. C. Adv. Funct. Mater. 2008, 18, 3461.   DOI
25 Lina, Y. D.; Chiena, C. T.; Lina, S. Y.; Chang, H. H.; Liu, C. Y.; Tahsin, J. J. Photochem. Photobiol. A 2011, 222, 192.   DOI
26 Hara, K.; Sato, T.; Katoh, R.; Furube, A.; Ohga, Y.; Shinpo, A.; Suga, S.; Sayama, K.; Sugihara, H.; Arakawa, H. J. Phys. Chem. B 2003, 107, 597.   DOI   ScienceOn
27 Xu, J.; Wang, L.; Liang, G. Bai, Z.; Wang, L.; Xu, W.; Shen, X. Bull. Korean Chem. Soc. 2010, 31(9), 2531.
28 Zhanga, C. R.; Liua, L.; Liuc, Z. J.; Shene, Y. L.; Sune, Y. T.; Wu, Y. Z.; Chena, Y. H.; Yuana, L. H.; Wanga, W.; Chen, H. S. J. Mol. Graphics Model 2012, 38, 419.   DOI
29 Casida, M. E. J. Mol. Struct.: THEOCHEM 2009, 914, 914.
30 Hara, K.; Sayama, K.; Ohga, Y.; Shinpo, A.; Suga, S.; Arakawa, H. Chem. Comm. 2001, 569.