Molecular hyperpolarizabilities of push-pull chromophores: A comparison between theoretical and experimental results

Chemical Physics

Volumn 411, Issue , 2013, Pages 11-16

  Capobianco, A ^a   Centore, R ^b   Noce, C ^a   Peluso, A ^a  

^a UNIVERSITY OF SALERNO   (Italy)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

Azo compounds; DFT computations; Heterocycles; MP2 computations; Non linear optics; Two state model

Indexed keywords

EID: 84872957703     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2012.11.019     Document Type: Article

References (38)

1. P.N. Prasad, and D.J. Williams Introduction to Nonlinear Optical Effects in Molecules and Polymers 1991 John Wiley & Sons New York
2. S.S.H. Mao, Y. Ra, L. Guo, C. Zhang, L.R. Dalton, A. Chen, S. Garner, and W.H. Steier Chem. Mater. 10 1998 146
3. R. Centore, A. Concilio, F. Borbone, S. Fusco, A. Carella, A. Roviello, G. Stracci, and A. Gianvito J. Polym. Sci. Part B Polym. Phys. 50 2012 650
4. H. Kang, A. Facchetti, H. Jiang, E. Cariati, S. Righetto, R. Ugo, C. Zuccaccia, A. Macchioni, C.L. Stern, Z. Liu, S.-T. Ho, E.C. Brown, M.A. Ratner, and T.J. Marks J. Am. Chem. Soc. 129 11 2007 3267
5. Y. Shi, C. Zhang, H. Zhang, J.H. Bechtel, L.R. Dalton, B.H. Robinson, and W.H. Steier Science 288 2000 119
6. G.P. Agrawal, and C. Flytzanis Chem. Phys. Lett. 44 1976 366
7. J.L. Oudar, and D.S. Chemla J. Chem. Phys. 66 1977 2664
8. S.R. Marder, B. Kippelen, A.K.-Y. Jen, and N. Peyghambarian Nature 388 1997 845
9. I.D.L. Albert, T.J. Marks, and M.A. Ratner J. Am. Chem. Soc. 119 1997 3155
10. I.D.L. Albert, T.J. Marks, and M.A. Ratner J. Am. Chem. Soc. 120 1998 11174
11. A. Capobianco, A. Esposito, T. Caruso, F. Borbone, A. Carella, R. Centore, and A. Peluso Eur. J. Org. Chem. 2012 2980
12. A. Corozzi, B. Mennucci, R. Cammi, and J. Tomasi J. Phys. Chem. A 113 2009 14774
13. L.R. Dalton, S.J. Benight, L.E. Johnson, D.B. Knorr, I. Kosilkin, B.E. Eichinger, B.H. Robinson, A.K.-Y. Jen, and R.M. Overney Chem. Mater. 23 2011 430
14. A. Castaldo, R. Centore, A. Peluso, A. Sirigu, and A. Tuzi Struct. Chem. 13 2002 27
15. R. Centore, S. Fusco, A. Peluso, A. Capobianco, M. Stolte, G. Archetti, and H.-G. Kuball Eur. J. Org. Chem. 21 2009 3535
16. A. Willets, J.E. Rice, D.M. Burland, and D.P. Shelton J. Chem. Phys. 97 1992 7590
17. H. Reis J. Chem. Phys. 125 2006 014056
18. M. Torrent-Sucarrat, M. Solà, M. Duran, J.M. Luis, and B. Kirtman J. Chem. Phys. 118 2003 711
19. B. Skwara, W. Bartkowiak, A. Zawada, R.W. Góra, and J. Leszczynski Chem. Phys. Lett. 436 2007 116
20. S. Fusco, R. Centore, P. Riccio, A. Quatela, G. Stracci, G. Archetti, and H.-G. Kuball Polymer 49 2008 186
21. Spartan'04, Wavefunction, Inc., Irvine, Ca.
22. TURBOMOLE V6.1 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; Available from
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09 Revision A 02, Gaussian Inc., Wallingford CT, 2009.
24. R. Centore, and A. Tuzi Cryst. Eng. 6 2003 87
25. A.D. Boese, and J.M.L. Martin J. Chem. Phys. 121 2004 3405
26. T. Yanai, D.P. Tew, and N.C. Handy Chem. Phys. Lett. 393 2004 51
27. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theor. Comput. 2 2006 364
28. K.Y. Suponitsky, S. Tafur, and A.E. Masunov J. Chem. Phys. 129 2008 044109
29. K.Y. Suponitsky, Y. Liao, and A.E. Masunov J. Phys. Chem. A 113 2009 10994
30. P.A. Limacher, K.V. Mikkelsen, and H.P. Lüthi J. Chem. Phys. 130 2009 194114
31. D. Locatelli, S. Quici, D. Roberto, and F. De Angelis Chem. Commun. 2005 5405
32. J. Tomasi, B. Mennucci, and R. Cammi Chem. Rev. 105 2005 2999
33. A.D. Buckingham Adv. Chem. Phys. 12 1967 107
34. D.A. Kleinman Phys. Rev. 126 1962 1977
35. D.R. Kanis, M.A. Ratner, and T.J. Marks Chem. Rev. 94 1994 195
36. B. Champagne, and B. Kirtman J. Chem. Phys. 125 2006 024101
37. C.W. Dirk, and M.G. Kuzyk Phys. Rev. A 17 1989 1219
38. D.H. Bale, B.E. Eichinger, W. Liang, L. Xiaosong, L.R. Dalton, B.H. Robinson, and P.J. Reid J. Chem. Phys. B 115 2011 3505