Electronic structure of 1,3,5-triaminobenzene trication and related triradicals: Doublet versus quartet ground state

Journal of Chemical Physics

Volumn 122, Issue 15, 2005, Pages

  Nguyen, Hue Minh Thi ^a   Dutta, Antara ^b   Morokuma, Keiji ^b   Nguyen, Minh Tho ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

^b EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1,3,5-TRIAMINOBENZENE; COMPLETE ACTIVE SELF CONSISTENT FIELD (CASSCF) METHOD; HUND'S RULE; POLYARYLAMINES;

AMINES; CHEMICAL BONDS; DENDRIMERS; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY GAP; GROUND STATE; MAGNETIC MATERIALS; MAGNETIC PROPERTIES; OXIDATION; PERTURBATION TECHNIQUES; POSITIVE IONS; REDOX REACTIONS;

AROMATIC COMPOUNDS;

EID: 20844442067     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1855882     Document Type: Article

References (49)

1. S. R. Forrest, Chem. Rev. (Washington, D.C.) 97, 1793 (1997);
2. T. D. Selby and S. C. Blackstock, J. Am. Chem. Soc. 120, 12155 (1998), and references therein.
3. K. R. Stickley and S. C. Blackstock, J. Am. Chem. Soc. 116, 11576 (1994);
4. R. J. Bushby and D. Gooding, J. Chem. Soc., Perkin Trans. 2 2, 1069 (1998);
5. T. D. Selby and S. C. Blackstock, J. Am. Chem. Soc. 121, 7152 (1998).
6. K. Yoshizawa, A. Chano, A. Ito, K. Tanaka, T. Yamabe, H. Fujita, J. Yamauchi, and M. Shiro, J. Am. Chem. Soc. 114, 5994 (1992);
7. K. Yoshizawa, M. Hatanaka, A. Ito, K. Tanaka, and T. Yamabe, Chem. Phys. Lett. 202, 483 (1993);
8. K. Yoshizawa, M. Hatanaka, Y. Matsuzaki, K. Tanaka, and T. Yamabe, J. Chem. Phys. 100, 4453 (1994);
9. A. Ito, A. Taniguchi, K. Yoshizawa, K. Tanaka, and T. Yamabe, Bull. Chem. Soc. Jpn. 71, 337 (1998).
10. K. Sato, M. Yano, M. Furuichi, J. Am. Chem. Soc. 119, 6607 (1997);
11. Kaneda, K. Shioma, K. Sato, and T. Takui, Polyhedron 22, 1809 (2003);
12. H. Nishide, M. Miyasaka, and E. Tsuchida, Angew. Chem., Int. Ed. 37, 2400 (1998);
13. H. Nishide, R. Doi, K. Oyaizu, and E. Tsuchida, J. Org. Chem. 66, 1680 (2001);
14. K. Inoue, T. Hayamizu, H. Iwamura, D. Hashizume, and Y. Ohashi, J. Am. Chem. Soc. 118, 1803 (1996);
15. D. Shiomi, T. Kanaya, K. Sato, M. Mito, K. Takeda, and T. Takui, J. Am. Chem. Soc. 123, 11823 (2001).
16. A. Ito, H. Miyajima, K. Yoshizwa, K. Tanaka, and T. Yamabe, J. Am. Chem. Soc. 62, 38 (1997);
17. A. Ito, H. Ino, Y. Matsui, Y. Hirao, K. Tanaka, K. Kanemoto, and T. Kato, J. Phys. Chem. A 108, 5715 (2004);
18. D. A. Shultz and R. K. Kumar, J. Am. Chem. Soc. 123, 6431 (2001).
19. A. W. Cordes, R. C. Haddon, R. G. Hicks, R. T. Oakley, T. T. Palstra, L. F. Schneemeyer, and J. V. Waszczak, J. Am. Chem. Soc. 114, 5000 (1992);
20. A. Cordes, R. C. Haddon, R. G. Hicks, D. K. Kennpohl, R. T. Oakley, L. F. Schneemeyer, and J. V. Waszczak, Inorg. Chem. 32, 1554 (1993).
21. M. Tanaka, K. Matsuda, T. Itoh, and H. Iwamura, J. Am. Chem. Soc. 120, 7168 (1998);
22. L. Catala, P. Turek, J. Le Moigne, A. De Cian, and N. Kyritsakas, Tetrahedron Lett. 41, 1015 (2000);
23. Y. Hosokoshi, K. Katoh, Y. Nakazawa, H. Nakana, and K. Inoue, J. Am. Chem. Soc. 123, 7921 (2001).
24. J. Zhang and M. Baumgarten, Chem. Phys. 214, 291 (1997);
25. J. Zhang and M. Baumgarten, Chem. Phys. Lett. 269, 187 (1997);
26. T. D. Selby, K. R. Stickley, and S. C. Blackstock, Org. Lett. 2, 171 (2000);
27. P. M. Lahti, Y. Liao, M. Julier, and F. Palacio, Synth. Met. 122, 485 (2001);
28. S. Hayami and K. Inoue, Chem. Lett. 28, 545 (1999).
29. C. R. Kemnitz, R. R. Squires, and W. T. Borden, J. Am. Chem. Soc. 119, 6564 (1997).
30. J. Hu and R. S. Squires, J. Am. Chem. Soc. 118, 5816 (1996).
31. L. A. Hammad and P. G. Wenthold, J. Am. Chem. Soc. 123, 12311 (2001).
32. B. O. Roos, P. Taylor, and P. A. E. Siegbahn, Chem. Phys. 48, 157 (1980);
33. K. Ruedenberg, M. W. Schmidt, M. M. Gilbert, and S. T. Elbert, Chem. Phys. 82, 41 (1982).
34. K. Anderson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
35. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998);
36. H. A. Witek, Y. K. Choe, J. P. Finley, and K. Hirao, J. Comput. Chem. 23, 957 (2002);
37. T. H. Schucan and H. Weidenmuller, Ann. Phys. 76, 483 (1973);
38. T. H. Schucan and H. Weidenmuller, Ann. Phys. 73, 108 (1972).
39. J. P. Finley, P. A. Malmqvist, B. O. Roos, and L. Serrano-Andres, Chem. Phys. Lett. 288, 299 (1998).
40. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.
42. K. Anderson, M. R. A. Blomberg, M. P. Fulscher, MOLCAS, Version 5, (Lund University, Sweden, 2000f).
43. H. J. Werner and P. J. Knowles, MOLPRO2000, program written with the contribution from, R. D. Amos, A. Bernhardsson, A. Berning
44. H. A. Lardin, J. J. Nash, and P. G. Wenthold, J. Am. Chem. Soc. 124, 12612 (2002).
45. L. V. Slipchenko and A. I. Krylov, Chem. Phys. 118, 9614 (2003).
46. L. V. Slipchenko, T. E. Munsch, P. G. Wenthold, and A. I. Krylov, Angew. Chem., Int. Ed. 43, 742 (2004).
47. H. M. T. Nguyen, T. Höltzl, G. Gopakumar, T. Veszpremi, J. Peeters, and M. T. Nguyen, J. Chem. Theo. Comput. (to be published).
48. H. M. T. Nguyen, G. Gopakumar, J. Peeters, and M. T. Nguyen, J. Phys. Chem. A 108, 8411 (2004).
49. M. Flock, K. Pierloot, M. T. Nguyen, and L. G. Vanquickenborne, J. Phys. Chem. A 104, 4022 (2000).