Modeling of epoxy oligomers with nonlinear optical chromophores in the main chain: Molecular dynamics and quantum chemical study

International Journal of Quantum Chemistry

Volumn 107, Issue 13, 2007, Pages 2398-2408

  Balakina, Marina Yu ^a   Fominykh, Olga D ^a   Rua, Federico ^b   Branchadell, Vicenç ^b  

^a A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

^b UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Conformational search; First hyperpolarizability; Molecular dynamics simulations; NLO chromophore; Solvent effect

Indexed keywords

CHLORINE COMPOUNDS; CHROMOPHORES; COMPUTER SIMULATION; DIMERS; MONOMERS; NONLINEAR OPTICS; QUANTUM CHEMISTRY;

CONFORMATIONAL SEARCH; FIRST HYPERPOLARIZABILITY; NLO CHROMOPHORE; SOLVENT EFFECTS;

MOLECULAR DYNAMICS;

EID: 34548585609     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21356     Document Type: Article

References (40)

1. Günter, P., Ed. Nonlinear Optical Effects and Materials; Springer: Berlin/Heidelberg, 2002.
2. Dalton L. R. J Phys: Condens Matter 2003, 15, R897.
3. Burland, D. M.; Miller, R. D.; Walsh, C. A. Chem Rev 1994, 94, 31.
4. Bauer, S. J Appl Phys 1996, 80, 5531.
5. Pedersen, T. G.; Jespersen, K.; Johansen, P. M.; Wyller J. J Opt Soc Am B 2002, 19, 2622.
6. Banach, M. J.; Alexander, M. D.; Caracci, S.; Vaia, R. A. Chem Mater 1999, 11, 2554.
7. Apitz, D.; Svanberg, C.; Jespersen, K.; Pedersen, T. G.; Johansen, P. M. J Appl Phys 2003, 94, 6263.
8. Dalton, L. R.; Harper, A. W.; Ghosn, R.; Steier, W. H.; Ziari, M.; Fetterman, H.; Shi, Y.; Mustacich, R. V.; Jen, A. K.-Y.; Shea, K. J. Chem Mater 1995, 7, 1060.
9. Robinson, B. H.; Dalton, L. R.; Harper, A. W.; Ren, A.; Wang, F.; Zhang, C.; Todorova, G.; Lee, M.; Aniszfeld, R.; Garner, S.; Chen, A.; Steier, W. H.; Houbrecht, S.; Persoons, A.; Ledoux, I.; Zyss, J.; Jen, A. K. Y. Chem Phys 1999, 245, 35.
10. Dhinojwala, A.; Wong, G. K.; Torkelson, J. M. J Chem Phys 1994, 100, 6046.
11. Izquierdo, S.; Rua, F.; Sbai, A.; Parella, T.; Álvarez-Larena, Á.; Branchadell, V.; Ortunõ, R. M. J Org Chem 2005, 70, 7963.
12. Brower, S. C.; Hayden, L. M. J Polym Sci Part B: Polym Phys 1998, 36, 1013.
13. Cheng, Z. Y.; Yilmaz, S.; Wirges, W.; Bauer-Gogonea, S.; Bauer, S. J Appl Phys 1998, 83, 7799.
14. Robinson, B. H.; Dalton, L. R. J Phys Chem A 2000, 104, 4785.
15. Botek, E.; Castet, F.; Champagne, B. Chem Eur J 2006, 12, 8687.
16. Tu, Y.; Luo, Y.; Agren, H. J Phys Chem B 2006, 110, 8971.
17. Kim, W. K.; Hayden, L. M. J Chem Phys 1999, 111, 5212.
18. Makowska-Janusik, M.; Reis, H.; Papadopoulos, M. G.; Economou, I. G.; Zacharopoulos, N. J Phys Chem B 2004, 108, 588.
19. Reis, H.; Makowska-Janusik, M.; Papadopoulos, M. G. J Phys Chem B 2004, 108, 8931.
20. Young, J. A.; Farmer, B. L.; Hinkley, J. A. Polymer 1999, 40, 2787.
21. Jungbauer, D.; Teraoka, I.; Yoon, D. Y.; Reck, B.; Swalen, J. D.; Twieg, R.; Wilson C. G. J Appl Phys 1991, 69, 8011.
22. Balakina, M. Yu.; Ilyazov, M. F.; Zuev, M. B. Polish J Chem 2002, 76, 1199.
23. Chang, G.; Guida, W. C.; Still, W. C. J Am Chem Soc 1989, 111, 4379.
24. Halgren, T. A. J Comput Chem 1996, 17, 490.
25. Qiu, D.; Shenkin, P. S.; Hollinger, F. P.; Still, W. C. J Phys Chem A 1997, 101, 3005.
26. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J Comput Chem 1990, 11, 440.
27. Karna, S. P.; Dupuis, M. J Comput Chem 1991, 12, 487.
28. Granovsky, A.A. Available at http://classic.chem.msu.su/gran / gamess / index.html.
29. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J Comput Chem 1993, 14, 1347.
30. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. H. J Chem Phys 1992, 96, 6796.
31. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1994, 100, 2975.
32. Karna, S.; Prasad, P. N.; Dupuis, M. J Chem Phys 1991, 94, 1171.
33. Balakina, M. Yu.; Nefediev, S. E. Comput Mater Sci 2007, 38, 467.
34. Bishop, D. M. Adv Quantum Chem 1994, 25, 1.
35. Bishop, D. M. Int Rev Phys Chem 1994, 13, 21.
36. Balakina, M. Yu.; Nefediev, S. E. Int J Quantum Chem 2006, 106, 2245.
37. Kanis, D. R.; Ratner, M. A.; Marks, T. J. Chem Rev 1994, 94, 195.
38. Castet, F.; Champagne, B. J Phys Chem A 2001, 105, 1366.
39. Jensen, L.; van Duijnen, P. Th. J Chem Phys 2005, 123, 074307-1.
40. Bartkowiak, W.; Zaleśny, R.; Niewodniczanski, W.; Leszczynski, J. J Phys Chem A 2001, 105, 10702.