Theoretical studies on the ground states in M(terpyridine) 2 2+ and M(n-butyl-phenylterpyridine) 2 2+ (M = Fe, Ru, Os) and excited states in Ru(terpyridine) 2 2+ using density functional theory

Journal of Organometallic Chemistry

Volumn 690, Issue 2, 2005, Pages 338-347

  Zhou, Xin ^a   Ren, Ai Min ^a   Feng, Ji Kang ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic structure; Terpyridine

Indexed keywords

CHEMICAL STABILITY; ENERGY TRANSITION; LIGANDS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

CHARGE TRANSFER; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; GROUND STATE; IRON COMPOUNDS; MOLECULAR STRUCTURE; OSMIUM COMPOUNDS; PROBABILITY DENSITY FUNCTION; RUTHENIUM COMPOUNDS;

ORGANOMETALLICS;

IRON; LIGAND; METAL; PHENYL GROUP; PYRIDINE; RUTHENIUM;

ABSORPTION; ARTICLE; ATOMIC PARTICLE; CALCULATION; CHRONOTHERAPY; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY TRANSFER; EXCITATION; GEOMETRY; LUMINESCENCE; QUANTUM THEORY; STRUCTURE ANALYSIS;

EID: 11844274665     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2004.09.042     Document Type: Article

References (32)

1. V. Balzani, A. Juris, M. Venturi, S. Campagna, and S. Serroni Chem. Rev. 96 1996 956
2. F. Barigelletti, and L. Flamigni Chem. Soc. Rev. 29 2000 1
3. L. Sun, L. Hammarström, B. Åkermark, and S. Styring Chem. Soc. Rev. 30 2001 36
4. R. Ballardini, V. Balzani, A. Credi, M.T. Gandolfi, and M. Venturi Acc. Chem. Res. 34 2001 445
5. D. Pomeranc, V. Heitz, J.-C. Chambron, and J.-P. Sauvage J. Am. Chem. Soc. 123 2001 12215
6. A. Juns, V. Balzani, F. Barigelletti, S. Campagna, P. Belser, and A. von Zelewsky Coord. Chem. Rev. 84 1988 85
7. M.K.De Armond, and L.M. Myrick Acc. Chem. Res. 22 1989 364
8. J.-P. Sauvage, J.-P. Collin, J.-C. Chambron, S. Guillerez, and C. Coudret Chem. Rev. 94 1994 993
9. M.L. Stone, and A.G. Crosby Chem. Phys. Lett. 79 1981 169
10. E.M. Kober, J.L. Marshall, W.L. Dressick, B.P. Sullivan, J.-V. Caspar, and J.T. Meyer Inorg. Chem. 24 1985 2755
11. C. Creutz, M. Chou, T.L. Netzel, M. Okumra, and N. Sutin J. Am. Chem. Soc. 102 1980 1309
12. E. Amouyal, M. Mouallem-Bahout, and G. Calzaferri J. Phys. Chem. 95 1991 7641
13. J.-F. Guillemoles, V. Barone, L. Joubert, and C. Adamo J. Phys. Chem. A 106 2002 11354
14. P.J. Hay J. Phys. Chem. A 106 2002 1634
15. M.Z. Zgierski J. Chem. Phys. 118 2003 4045
16. S. Fantacci, F. De Angelis, and A. Selloni J. Am. Chem. Soc. 125 2003 4381
17. C. Makedonas, C.A. Mitsopoulou, F.J. Lahoz, and A.I. Balana Inorg. Chem. 42 2003 8853
18. E. Runge, and E.K.U. Gross Phys. Rev. Lett. 76 1996 1212
19. K.C. Zheng, X.W. Liu, H. Deng, H. Chao, F.C. Yun, and L.N. Ji J. Mol. Struct. (Theochem) 626 2003 295
20. K.C. Zheng, J.P. Wang, Y. Shen, D.B. Kuang, and F.C. Yun J. Phys. Chem. A 105 2001 7248
21. K.C. Zheng, J.P. Wang, Y. Shen, Y.W.L. Peng, and F.C. Yun J. Chem. Soc., Dalton Trans. 2002 111
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople gaussian 98, Revision A.9 1998 Gaussian, Inc. Pittsburgh PA
23. P. Lainé, A. Gourdon, and J.-P. Launay Inorg. Chem. 34 1995 5156
24. D.C. Craig, M.L. Scudder, W.-A. McHale, and H.A. Goodwin Aust. J. Chem. 51 1998 1131
25. R.-D. Löwdin Phys. Rev. 97 1955 1474
26. M.J.S. Dewar Bull. Soc. Chim. Fr. 18 1951 C71
27. J. Chatt, and L.A. Duncanson J. Chem. Soc. 1953 2939
28. M. Maestri, N. Armaroli, V. Balzani, E.C. Constable, and A.M.W. Cargill Thompson Inorg. Chem. 34 1995 2759
29. C. Hsu, S. Hirata, and H. Martin J. Phys. Chem. A 105 2001 451
30. Z. Cai, K. Sendt, and J.R. Reimers J. Chem. Phys. 117 2002 5543
31. D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 10180
32. M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub J. Chem. Phys. 108 1998 4439