Comment on "Theoretical studies on the ground states in [M(terpyridine)2]2+ and [M(4-(4-(t-butyl)phenyl)terpyridine)2]2+ (M = Fe, Ru, Os) and excited states in [Ru(terpyridine)2]2+ using density functional theory" [1]

Journal of Organometallic Chemistry

Volumn 693, Issue 19, 2008, Pages 3188-3190

  Wadman, Sipke H ^a   Geer, Erwin P L van der ^a   Havenith, Remco W A ^b   Gebbink, Robertus J M Klein ^a   Klink, Gerard P M van ^a,c   Koten, Gerard van ^a  

^a UTRECHT UNIVERSITY   (Netherlands)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

^c DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Density functional theory; Iron; Terpyridine

Indexed keywords

DENSITY FUNCTIONAL THEORY; IRON; TERPYRIDINE;

EID: 50949092943     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2008.06.033     Document Type: Short Survey

References (21)

1. Zhou X., Ren A.M., and Feng J.K. J. Organomet. Chem. 690 (2005) 338
2. Juris A., Balzani V., Barigelletti F., Campagna S., Belser P., and Von Zelewsky A. Coord. Chem. Rev. 84 (1988) 85
3. Krumholz P. Inorg. Chem. 4 (1965) 612
4. Geometry optimization was performed using GAMESS-UK [11] using the B3LYP [12] functional and LANL2-DZ basis set [13].
5. The TD-DFT [14] calculation was performed with Gaussian03 [15] using the B3LYP functional and LANL2-DZ basis set at the B3LYP/LANL2-DZ optimised geometry.
6. Schafer A., Horn H., and Ahlrichs R. J. Chem. Phys. 97 (1992) 2571
7. Balabanov N.B., and Peterson K.A. J. Chem. Phys. 123 (2005) 0640107
8. Dunning T.H. J. Chem. Phys. 90 (1989) 1007
9. Schuchardt K.L., Didier B.T., Elsethagen T., Sun L.S., Gurumoorthi V., Chase J., Li J., and Windus T.L. J. Chem. Inf. Model. 47 (2007) 1045
10. Christiansen O., Koch H., and Jorgensen P. Chem. Phys. Lett. 243 (1995) 409
11. 2v symmetry; the first 70 orbitals were treated as frozen core, and the highest virtual orbital was discarded; two excited states of each symmetry were calculated (Table S8).
12. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
13. Guest M.F., Bush I.J., Van Dam H.J.J., Sherwood P., Thomas J.M.H., Van Lenthe J.H., Havenith R.W.A., and Kendrick J. Mol. Phys. 103 (2005) 719
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Dunning T.H., and Hay P.J. Modern Theor. Chem. 3 (1977) 1
16. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
17. Stratmann R.E., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 109 (1998) 8218
18. Bauernschmitt R., and Ahlrichs R. Chem. Phys. Lett. 256 (1996) 454
19. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
20. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M.
21. DALTON, a molecular electronic structure program, Release 2.0, 2005, see http://www.kjemi.uio.no/software/dalton/dalton.html.