DFT study on the second-order nonlinear optical property of 12-vertex close-carborane derivatives

International Journal of Quantum Chemistry

Volumn 111, Issue 5, 2011, Pages 1039-1047

  Fan, Min ^a   Sun, Shi Ling ^a   Qiu, Yong Qing ^a   Liu, Xiao Dong ^a   Su, Zhong Min ^a  

^a NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

12 vertex substituted carborane; DFT; first hyperpolarizability; polarizability

Indexed keywords

CARBORANE DERIVATIVES; CARBORANES; DFT; DFT STUDY; ELECTRON SPECTRUM; FINITE FIELD METHODS; FIRST HYPERPOLARIZABILITIES; FIRST HYPERPOLARIZABILITY; METAL SUBSTITUTION; ORDER OF MAGNITUDE; ORGANIC GROUP; POLARIZABILITY; SECOND-ORDER NONLINEAR OPTICAL COEFFICIENT; SECOND-ORDER NONLINEAR OPTICAL PROPERTY;

ALKALI METALS; DENSITY FUNCTIONAL THEORY; POLARIZATION;

OPTICAL PROPERTIES;

EID: 79551567750     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22455     Document Type: Article

References (47)

1. (a), Cheng, W. D., Xiang, K. H., Pandey, R., Pernisz, U. C., J Phys Chem B 2000, 104, 6737
2. (b), Geskin, V. M., Lambert, C., Bredas, J. L., J Am Chem Soc 2003, 125, 15651.
3. Cheng, L. T., Tam, W., Marder, S. R., Stiegman, A. E., Rikken, G., Sprangler, C. W., J Phys Chem 1991, 95, 10643.
4. Morley, J. O., Docherty, V. J., Pugh, D., J Chem Soc Perkin Trans II 1987, 1351.
5. Dehu, C., Meyers, F., Hendrickx, E., Clays, K., Persoons, A., Marder, S. R., Bredas, J. L., J Am Chem Soc 1995, 117, 10127.
6. Blanchard-Desce, M., Alain, V., Bedworth, P. V., Marder, S. R., Fort, A., Runser, C., Barzoukas, M., Lebus, S., Wortmann, R., Chem Eur J 1997, 3, 1091.
7. Bourhill, G., Bredas, J. L., Cheng, L. T., Marder, S. R., Meyers, F., Perry, J. W., Tiemann, B. G., J Am Chem Soc 1994, 116, 2619.
8. Mohanalingam, K., Ray, P. C., Das, P. K., Synth Met 1996, 82, 47.
9. Clays, K., Wostyn, K., Persoons, A., Maiorana, S., Papagni, A., Daul, C. A., Weber, V., Chem Phys Lett 2003, 372, 438.
10. Champagne, B., André, J. M., Botek, E., Licandro, E., Maiorana, S., Bossi, A., Clays, K., Persoons, A., Chemphyschem 2004, 5, 1438.
11. Nakano, M., Ohta, S., Tokushima, K., Kishi, R., Kubo, T., Kamada, K., Ohta, K., Champagne, B., Botek, E., Takahashi, H., Chem Phys Lett 2007, 443, 95.
12. Wu, I. Y., Lin, J. T., Luo, J., Sun, S. S., Li, C. S., Lin, K. J., Tsai, C., Hsu, C. C., Lin, J. L., Organometallics 1997, 16, 2038.
13. Whittall, I. R., Humphrey, M. G., Persoons, A., Houbrechts, S., Organometallics 1996, 15, 1935.
14. Houbrechts, S., Clays, K., Persoons, A., Cadierno, V., Gamasa, M. P., Gimeno, J., Whittall, I. R., Humphrey, M. G., Proc SPIE Int Soc Opt Eng 1996, 98, 2852.
15. Wenseleers, W., Gerbrandij, A. W., Goovaerts, E., Garcia, M. H., Robalo, M. P., Mendes, P. J., Rodrigues, J. C., Dias, A. R., J Mater Chem 1998, 8, 925.
16. Cheng, L. T., Tam, W., Eaton, D. F., Organometallics 1990, 9, 2856.
17. Cadierno, V., Conejero, S., Gamasa, M. P., Gimeno, J., Asselberghs, I., Houbrechts, S., Clays, K., Persoons, A., Borge, J., Garcia-Granda, S., Organometallics 1999, 18, 582.
18. Lee, I. S., Seo, H., Chung, Y. K., Organometallics 1999, 18, 1091.
19. Licandro, E., Maiorana, S., Papagni, A., Hellier, P., Capella, L., Persoons, A., Houbrechts, S., J Organomet Chem 1999, 583, 111.
20. Chen, W., Li, Z. R., Wu, D., Li, Y., Sun, C. C., Gu, F. L., J Am Chem Soc 2005, 127, 10977.
21. Chen, W., Li, Z. R., Wu, D., Li, Y., Sun, C. C., Gu, F. L., Aoki, Y., J Am Chem Soc 2006, 128, 1072.
22. Xu, H. L., Li, Z. R., Wu, D., Wang, B. Q., Li, Y., Gu, F. L., Aoki, Y., J Am Chem Soc 2007, 129, 2967.
23. (a), Allis, D. G., Spencer, J. T., Inorg Chem 2001, 40, 3373
24. (b), Allis, D. G., Spencer, J. T., J Organomet Chem 2000, 614/615, 309.
25. Abe, J., Nemoto, N., Nagase, Y., Shirai, Y., Iyoda, T., Inorg Chem 1998, 37, 172.
26. Taylor, J., Caruso, J., Newlon, A., Englich, U., Ruhlandt-Senge, K., Spencer, J. T., Inorg Chem 2001, 40, 3381.
27. Tsuboya, N., Lamrani, M., Hamasaki, R., Ito, M., Mitsuishi, M., Miyashita, T., Yamamoto, Y., J Mater Chem 2002, 12, 2701.
28. Qiu, Y. Q., Liu, X. D., Sun, S. L., Fan, M., Sun, Z. M., Wang, R. S., J Mol Struct (THEOCHEM) 2008, 863, 66.
29. Oliva, J. M., Allan, N. L., Schleyer, P. R., Vinas, C., Teixidor, F., J Am Chem Soc 2005, 127, 13538.
30. Serrano-Andrés, L., Klein, D. J., Schleyer, P. R., Oliva, J. M., J Chem Theory Comput 2008, 4, 1338.
31. Zharov, I., Havlas, Z., Orendt, A. M., Barich, D. H., Grant, D. M., Fete, M. G., Michl, J., J Am Chem Soc 2006, 128, 6089.
32. Muhammad, S., Xu, H. L., Liao, Y., Kan, Y. H., Su, Z. M., J Am Chem Soc 2009, 131, 11833.
33. Champagne, B., Perpte, E. A., Jacquenmin, D., Gisbergen, S. J. A., Baerends, E. J., Soubra-Ghaoui, C., Robins, K. A., Kirtman, B., J Phys Chem A 2000, 104, 4755.
34. Champagne, B., Botek, E., Nakano, M., Nitta, T., Yamaguchi, K., J Chem Phys 2005, 122, 114315.
35. Nakano, M., Kishi, R., Nitta, T., Kubo, T., Nakasuji, K., Kamada, K., Ohta, K., Champagne, B., Botek, E., Yamaguchi, K., J Phys Chem A 2005, 109, 885.
36. Wang, F. F., Li, Z. R., Wu, D., Wang, B. Q., Li, Y., Li, Z. J., Chen, W., Yu, G. T., Gu, F. L., Aoki, Y., J Phys Chem B 2008, 112, 1090.
37. Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K., J Chem Phys 2005, 122, 23411.
38. Sekino, H., Maeda, Y., Kamiya, M., Mol Phys 2005, 103, 2183.
39. Jacquemin, D., Perpète, E. A., Scalmani, G., Frisch, M. J., Kobayashi, R., Adamo, C., J Chem Phys 2007, 126, 144105.
40. Jacquemin, D., Perpète, E. A., Medved', M., Scalmani, G., Frisch, M. J., Kobayashi, R., Adamo, C., J Chem Phys 2007, 126, 191108.
41. Kirtman, B., Bonness, S., Ramirez-Solis, A., Champagne, B., Matsumoto, H., Sekino, H., J Chem Phys 2008, 128, 114108.
42. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, J. A., Jr., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C., Pople, J. A., Gaussian 03, Revision C. 02; Gaussian, Inc.: Wallingford, CT, 2004.
43. Bulat, F. A., Toro-Labbé, A., Champagne, B., Kirtman, B., Yang, W., J Chem Phys 2005, 123, 014319.
44. Macois, F., Pozzo, J. L., Pan, J. F., Adamietz, F., Rodriguez, V., Ducasse, L., Castet, F., Plaquet, A., Champagne, B., Chem Eur J 2009, 15, 2560.
45. (a), Qudar, J. L., Chemla, D. S., J Chem Phys 1977, 66, 2664
46. (b), Qudar, J. L., J Chem Phys 1977, 67, 446
47. (c), Kanls, D. R., Ratner, M. A., Marks, T. J., Chem Rev 1994, 94, 195.