Cobalt(II) complex with new terpyridine ligand: An ab initio geometry optimization investigation

Journal of Molecular Structure

Volumn 973, Issue 1-3, 2010, Pages 130-135

  Ciesielski, Artur ^a,b   Gorczyński, Adam ^a   Jankowski, Piotr ^a   Kubicki, MacIej ^a   Patroniak, Violetta ^a  

^a ADAM MICKIEWICZ UNIVERSITY   (Poland)

^b UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

Cobalt(II); Coordination chemistry; DFT; Geometry optimization

Indexed keywords

AB INITIO; BASIS SETS; COBALT COMPLEXES; COORDINATION CHEMISTRY; CORRELATION FUNCTIONALS; DFT; GEOMETRY OPTIMIZATION; HYBRID EXCHANGE; ORGANIC MOLECULES; SECONDARY INTERACTIONS; STRUCTURAL GEOMETRY; STRUCTURAL PARAMETER; TERPYRIDINES;

COBALT; COMPUTATIONAL GEOMETRY; LIGANDS; METAL IONS; OPTIMIZATION;

COBALT COMPOUNDS;

EID: 77954214071     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.03.057     Document Type: Article

References (43)

1. M.J. Hannon, and L.J. Childs Supramol. Chem. 16 2004 7 22
2. K.H. Thompson, and C. Orvig Dalton Trans. 2006 761 764
3. M.S. Alam, S. Strömsdörfer, V. Dremov, P. Müller, J. Kortus, M. Ruben, and J.-M. Lehn Angew. Chem. Int. Ed. 44 2005 7896 7900
4. G. Pace, A.R. Stefankiewicz, J.M. Harrowfield, J.-M. Lehn, and P. Samor ChemPhysChem 10 2009 699 705
5. D. Xue, C.M. Elliott, P. Gong, D.W. Grainger, C.A. Bignozzi, and S. Caramori J. Am. Chem. Soc. 129 2007 1854 1855
6. C.R.K. Glasson, L.F. Lindoy, and G.V. Meehan Coordin. Chem. Rev. 252 2008 940 963
7. E.R. Kay, D.A. Leigh, and F. Zerbetto Angew. Chem. Int. Ed. 46 2007 72 191
8. T.A.V. Khuong, J.E. Nuñez, C.E. Godinez, and M.A. Garcia-Garibay Accounts Chem. Res. 39 2006 413
9. V. Ferri, M. Elbing, G. Pace, M.D. Dickey, M. Zharnikov, P. Samor, M. Mayor, and M.A. Rampi Angew. Chem. Int. Ed. 47 2008 3407 3409
10. C. Tschierske Angew. Chem. Int. Ed. 39 2000 2454 2458
11. F. Vögtle, and F. Alfter Supramolecular Chemistry 1991 Wiley New York
12. M.L. Merlau, M. del Pilar, M. SonBinh, T. Nguyen, and J.T. Hupp Angew. Chem. Int. Ed. 40 2001 4239 4242
13. O. Ohmori, and M. Fujita Chem. Commun. 2004 1586 1587
14. C.T. Yeung, H.L. Yeung, C.S. Tsang, W.Y. Wong, and H.L. Kwong Chem. Commun. 2007 5203 5205
15. A.C.G. Hotze, B.M. Kariuki, and M.J. Hannon Angew. Chem. Int. Ed. 45 2006 4839 4842
16. C.D.B. Vandevyver, A.S. Chauvin, S. Comby, and J.C.G. Bünzli Chem. Commun. 2007 1716 1718
17. W. Koch, and M.C. Holthausen A Chemist's Guide to Density Functional Theory 2001 Wiley-VCH New York
18. M. Bühl, and H. Kabrede J. Chem. Theor. Comput. 2 2006 1282 1290
19. M.P. Waller, H. Braun, N. Hojdis, and M. Bühl J. Chem. Theor. Comput. 3 2007 2234 2242
20. M. Bühl, C. Reimann, D.A. Pantazis, T. Bredow, and F. Neese J. Chem. Theor. Comput. 4 2008 1449 1459
21. S.F. Sousa, P.A. Fernandes, and M.J. Ramos J. Phys. Chem. A 111 2007 10439 10452
22. I. Iwakura, T. Ikeno, and T. Yamada Angew. Chem. Int. Ed. 44 2005 2524 2527
23. P. Jutzi, and U. Gilge J. Organomet. Chem. 246 1983 163 168
24. G.V. Long, S.E. Boyd, M.M. Harding, I.E. Buys, and T.W. Hambley J. Chem. Soc., Dalton Trans. 1993 3175 3180
25. K. Burdeska, H. Fuhrer, G. Kabas, and A.E. Siegrist Helv. Chim. Acta 64 1981 113 152
26. A.R. Stefankiewicz, M. Wałsa, P. Jankowski, A. Ciesielski, V. Patroniak, M. Kubicki, Z. Hnatejko, J.M. Harrowfield, and J.-M. Lehn Eur. J. Inorg. Chem. 2008 2910 2920
27. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
28. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
29. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299 310
30. T. Ikeno, I. Iwakura, S. Yabushita, and T. Yamada Org. Lett. 4 2002 517 520
31. I. Iwakura, T. Ikeno, and T. Yamada Org. Lett. 6 2004 949 952
32. R.C. Gaussian 03, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.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. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, In Gaussian, Inc. Wallingford CT, 2004.
33. http://www-curri.u-strasbg.fr/
34. O. Diffraction, Oxford Diffraction Ltd., Abingdon, England, 2007.
35. A. Altomare, G. Cascarano, C. Giacovazzo, and A. Guagliardi J. Appl. Crystallogr. 26 1993 343 350
36. G.M. Sheldrick Acta Crystallogr. Sect. A 64 2008 112 122
37. U.S. Schubert, H. Hofmeier, and G.R. Newkome Modern Terpyridine Chemistry 2006 Wiley-VCH
38. E.C. Constable, M.J. Hannon, P. Harverson, M. Neuburger, D.R. Smith, V.F. Wanner, L.A. Whall, and M. Zehnder Polyhedron 19 2000 23 34
39. D.B.D. Amico, F. Calderazzo, M. Curiardi, L. Labella, and F. Marchetti Inorg. Chem. 43 2004 5459 5465
40. J.K. Stille Angew. Chem. Int. Ed. 25 1986 508 523
41. S.F. Sousa, P.A. Fernandes, and M.J. Ramos J. Phys. Chem. A 113 2009 14231 14236
42. P.J. Low Dalton Trans. 2005 2821 2824
43. Y. Sato, Y. Nakayama, and H. Yasuda J. Organomet. Chem. 689 2004 744 750