Signature of singlet open-shell character on the optically allowed singlet excitation energy and singlet-triplet energy gap

Journal of Physical Chemistry A

Volumn 117, Issue 9, 2013, Pages 2000-2006

  Minami, Takuya ^a   Ito, Soichi ^a   Nakano, Masayoshi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BROKEN DOWN; DENSITY FUNCTIONAL THEORY CALCULATIONS; LINEAR DEPENDENCE; LOWEST UNOCCUPIED MOLECULAR ORBITAL; SINGLET GROUND STATE; SINGLET-TRIPLET ENERGY GAP; TIME-DEPENDENT; TRANSFER INTEGRAL;

DENSITY FUNCTIONAL THEORY; ENERGY GAP; EXCITATION ENERGY; MOLECULAR ORBITALS; SOLIDS;

SHELLS (STRUCTURES);

EID: 84874843009     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp311965k     Document Type: Article

References (39)

1. Gather, M. C.; Köhnen, A.; Meerholz, K. Adv. Mater. 2011, 23, 233-248
2. DeRosa, M. C.; Crutchley, R. J. Coord. Chem. Rev. 2002, 233-234, 351-371
3. Boyd, R. W. Nonlinear Optics, 3rd ed.; Academic Press: San Diego, CA, 2008.
4. Tian, H.; Yang, S. Chem. Soc. Rev. 2004, 33, 85-97
5. Blundell, S. J.; Pratt, F. L. J. Phys.: Condens. Matter 2004, 16, 771-828
6. Coulson, C. A.; O'Leary, B.; Mallion, R. B. Hückel Theory for Organic Chemists; Academic Press: London, 1978.
7. Koutecký, J.; Paldus, J.; Zahradník, R. J. Chem. Phys. 1962, 36, 3129-3134
8. Michl, J.; Thulstrup, E. W. Tetrahedron 1976, 32, 205-209
9. Hayes, E. F.; Siu, A. K. Q. J. Am. Chem. Soc. 1971, 93, 2090-2091
10. Mondal, R.; Tönshoff, C.; Khon, D.; Neckers, D. C.; Bettinger, H. F. J. Am. Chem. Soc. 2009, 131, 14281-14289
11. Tönshoff, C.; Bettinger, H. F. Angew. Chem., Int. Ed. 2010, 49, 4125-4128
12. Kubo, T.; Shimizu, A.; Sakamoto, M.; Uruichi, M.; Yakushi, K.; Nakano, M.; Shiomi, D.; Sato, K.; Takui, T.; Morita, Y.; Nakasuji, K. Angew. Chem., Int. Ed. 2005, 44, 6564-6568
13. Sun, Z.; Huang, K.-W.; Wu, J. J. Am. Chem. Soc. 2011, 133, 11896-11899
14. Nakano, M.; Kishi, R.; Ohta, S.; Takahashi, H.; Kubo, T.; Kamada, K.; Ohta, K.; Botek, E.; Champagne, B. Phys. Rev. Lett. 2007, 99, 033001/1-033001/4
15. Nakano, M.; Kishi, R.; Ohta, S.; Takebe, A.; Takahashi, H.; Furukawa, S.; Kubo, T.; Morita, Y.; Nakasuji, K.; Yamaguchi, K. J. Chem. Phys. 2006, 125, 074113/1-074113/9
16. Kamada, K.; Ohta, K.; Kubo, T.; Shimizu, A.; Morita, Y.; Nakasuji, K.; Kishi, R.; Ohta, S.; Furukawa, S.; Takahashi Angew. Chem. 2007, 119, 3614-3616
17. Sugawara, T.; Matsushita, M. M. J. Mater. Chem. 2009, 19, 1738-1753
18. Ratera, I.; Veciana, J. Chem. Soc. Rev. 2012, 41, 303-349
19. Calzado, C. J.; Cabrero, J.; Malrieu, J. P.; Caballol, R. J. Chem. Phys. 2002, 116, 2728-2747
20. Hay, P. J.; Thibeault, J. C.; Hoffmann, R. J. Am. Chem. Soc. 1975, 97, 4884-4899
21. Hirata, S.; Head-Gordon, M. Chem. Phys. Lett. 1999, 314, 291-299
22. Shao, Y.; Head-Gordon, M.; Krylov, A. I. J. Chem. Phys. 2003, 118, 4807-4818
23. Becke, A. D. Phys. Rev. A 1998, 38, 3098-3100
24. Lee, C.; Yang, W.; Parr, P. G. Phys. Rev. B 1988, 37, 785-789
25. Bernard, Y. A.; Shao, Y.; Krylov, A. I. J. Chem. Phys. 2012, 136, 204103/1-204103/17
26. Tawada, Y.; Tsuneda, T.; Yanagisawa, S.; Yanai, T.; Hirao, K. J. Phys. Chem. 2004, 120, 8425-8432
27. Arulmozhiraja, S.; Coote, M. L. J. Chem. Theory Comput. 2011, 7, 1296-1306
28. Wang, F.; Ziegler, T. J. Chem. Phys. 2004, 121, 12191-12196
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. J. Comput. Chem. 1993, 14, 1347-1363
30. Shao, Y.; Fusti-Molnar, L.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; Q-CHEM, version 4.0; Q-Chem. Inc.: Pittsburgh, PA, 2008.
31. Bendikov, M.; Duong, H. M.; Starkey, K.; Houk, K. N.; Carter, E. A.; Wudl, F. J. Am. Chem. Soc. 2004, 126, 7416-7417
32. Krylov, A. I. Chem. Phys. Lett. 2001, 338, 375-384
33. Neese, F. Coord. Chem. Rev. 2009, 253, 526-563
34. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Macmillan: New York, 1982.
35. Cohen, H. D.; Roothaan, C. C. J. J. Chem. Phys. 1965, 43, S34-S39
36. 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, 885-891
37. Barbier, C.; Delhalle, J.; Andre, J. M. J. Mol. Struct. 1989, 188, 299-312
38. Yamanaka, S.; Okumura, M.; Nakano, M.; Yamaguchi, K. J. Mol. Struct. 1994, 310, 205-218
39. Coulson, C. A.; Rushbrooke, G. S. Proc. Cambridge Philos. Soc. 1940, 36, 193-200