Heterocycle-based isomeric chromophores with substantially varying NLO properties: A new structure-property correlation study

Journal of Physical Chemistry A

Volumn 112, Issue 21, 2008, Pages 4844-4852

  Nandi, Prasanta K ^a   Panja, Nabamita ^a   Ghanty, Tapan K ^b  

^a INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; ATOMIC PHYSICS; ATOMS; CHROMOPHORES; PARAMETER ESTIMATION;

AB INITIO MO; AB-INITIO; CALCULATED VALUES; DFT METHODS; ELECTRIC RESPONSE; FIRST HYPERPOLARIZABILITY; HETERO CYCLES; HIGHER-ORDER; MOLECULAR SYSTEMS; NLO PROPERTIES; NONLINEAR OPTICAL; ORTHO POSITION; POLARIZABILITIES; POLARIZABILITY; PYRIDINE RINGS; SECOND HYPERPOLARIZABILITY; STRUCTURE-PROPERTY CORRELATIONS; SUM RULES; SUM-OVER-STATE; WIDER RANGE;

ERROR ANALYSIS;

EID: 53449094398     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710010f     Document Type: Article

References (37)

1. Varanasi, P. R.; Jen, A. K.-Y.; Chandrasekhar, I. N.; Namboothiri, N.; Rathna, A. J. Am. Chem. Soc. 1996, 118, 12443.
2. Albert, I. D. L.; Marks, T. J.; Ratner, M. A. J. Am. Chem. Soc. 1997, 119, 6575.
3. Waite, J.; Papadopoulos, M. G. J. Phys. Chem. 1990, 94, 1755.
4. Würthner, F.; Effenberger, F.; Wortmann, R.; Krämer, P. Chem. Phys. 1993, 173, 305.
5. Dirk, C. W.; Katz, H. E.; Schilling, M. L. Chem. Mater. 1990, 2, 700.
6. Breitung, E. M.; Shu, C.-F.; McMahon, R. J. J. Am. Chem. Soc. 2000, 122, 1154.
7. Kamada, K.; Ueda, M.; Nagao, H.; Tawa, K.; Sugino, T.; Shmizu, Y.; Ohta, K. J. Phys. Chem. A 2000, 104, 4723.
8. Wong, K. Y.; Jen, A. K.-Y.; Rao, V. P.; Drost, K. J. J. Chem. Phys. 1994, 100, 6818.
9. Millefiori, S.; Alaparone, A. Chem. Phys. Lett. 2000, 332, 175.
10. Meyers, F.; Adant, C.; Bredas, J.-L. J. Am. Chem. Soc. 1991, 113, 3715.
11. Keshari, V.; Wijekoon, W. M. K. P.; Prasad, P. N.; Karna, S. P. J. Phys. Chem. 1995, 99, 9045.
12. Mandal, K.; Kar, T.; Nandi, P. K.; Bhattacharyya, S. P. Chem. Phys. Leu. 2003, 376, 116.
13. Spassova, M.; Enchev, V. Chem. Phys. 2004, 298, 29.
14. Ra, C. S.; Kim, S. C.; Park, G. J. Mol. Struct.: THEOCHEM 2004, 677, 173.
15. Nandi, P. K.; Mandai, K.; Kar, T. J. Mol. Struct.: THEOCHEM 2006, 760, 235.
16. OTT, B. J.; Ward, J. F. Mol. Phys. 1971, 20, 513.
17. Bishop, D. M. J. Chem. Phys. 1994, 100, 6535.
18. Oudar, J. L. J. Chem. Phys. 1977, 67, 446.
19. Oudar, J. L.; Chemla, D. S. J. Chem. Phys. 1977, 66, 2664.
20. Chemla, D. S., Zyss, J., Eds. Nonlinear Optical Properties of Organic Molecules and Crystals; Academic Press: San Diego, CA, 1987; Vol. 1 and 2.
21. Kanis, D. R.; Ratner, M. A.; Marks, T. J. J. Chem. Rev. 1994, 94, 195.
22. Prasad, P. N.; Williams, D. J. Introduction to Nonlinear Optical Effects in Molecules and Polymers; Wiley-Interscience: New York, 1991.
23. Nalwa, H. S., Miyata, S., Eds. Nonlinear Optics of Organic Molecules and Polymers; CRC Press, Inc.: New York, 1997.
24. Mayers, F.; Marder, S. R.; Perry, J. W. Introduction to the Nonlinear Optical Properties of Organic MaterialsIn Chemistry of Advanced Materials; Interrante, L. V., Hampden-Smith, M. J., Eds.;Wiley-VCH: New York,1998; pp207-269.
25. Nandi, P. K.; Panja, N.; Kar, T. Chem. Phys. Lett. 2007, 444, 366.
26. Kuzyk, M. G. Phys. Rev. A 2005, 72, 053819.
27. Kuzyk, M. G. Phys. Rev. Lett. 2600, 85, 1218.
28. Kuzyk, M. G. Phys. Rev. Lett. 2003, 90, 039902(E)
29. Cohen, H. D.; Roothaan, C. C. J. J. Chem. Phys. 1965, 43, S34.
30. Kurtz, H. A.; Stewart, J. J. P.; Dieter, K. M. J. Comput. Chem. 1990, 11, 82.
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
33. Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345.
34. Schimdt, M. W.; et al. J. Comput. Chem. 1993, 74, 1347.
35. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
36. Champagne, B.; Perpete, E. A.; Jacquemin, D.; van Gisbergen, S. J. A.; Baerends, E.-J.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Phys. Chem. A 2000, 104, 4755.
37. Ye, A.; Patchkovskii, S.; Autschbach, J. J. Chem. Phys. 2007, 127, 074104 and references cited therein.