Oxorhenium(V) complexes with quinoline-2-carboxylate ligand. X-ray structure of [ReOCl2(quin-2-c)(PPh3)] and [ReOBr2(quin-2-c)(AsPh3)] complexes: DFT and TD-DFT calculations for [ReOCl2(quin-2-c)(PPh3)]

Polyhedron

Volumn 26, Issue 14, 2007, Pages 3686-3694

  Machura, B ^a   Kruszynski, R ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

DFT calculations; NBO analysis; Quinoline 2 carboxylate ligand; Rhenium oxo complexes; X ray and electronic structure

Indexed keywords

EID: 34547811987     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2007.03.058     Document Type: Article

References (43)

1. Holm R.H. Chem. Rev. 87 (1987) 1401
2. Romão C.C., Kühn F.E., and Hermann W.A. Chem. Rev. 97 (1997) 3197
3. Seymore S.B., and Brown S.N. Inorg. Chem. 39 (2000) 325
4. Kühn F.E., Scherbaum A., and Herrmann W.A. J. Organomet. Chem. 689 (2004) 4149
5. Kirillov A.M., Haukka M., Kirillova M.V., and Pombeiro A.J.L. Adv. Synth. Catal. 347 (2005) 1435
6. Volkert W., Goeckeler W.F., Ehrhardt G.J., and Ketring A.R. J. Nucl. Med. 32 (1991) 174
7. Deutsch E.A., Libson K., and Vanderheyden J.L. Technetium and Rhenium in Chemistry and Nuclear Medicine (1990), Raven Press, New York
8. Machura B. Coord. Chem. Rev. 249 (2005) 591
9. Dobrzyńska D., Lis T., and Jerzykiewicz L.B. Inorg. Chem. Commun. 8 (2005) 1090
10. Chermette H. Coord. Chem. Rev. 178-180 (1998) 699
11. Aragoni M.C., Arca M., Cassano T., Denotti C., Devillanova F.A., Isaia F., Lippolis V., Natali D., Niti L., Sampietro M., Tommasi R., and Verani G. Inorg. Chem. Commun. 5 (2002) 869
12. Romaniello P., and Lelj F. Chem. Phys. Lett. 372 (2003) 51
13. Voigt A., Abram U., Böttcher R., Richter U., Reinhold J., and Kirmse R. Chem. Phys. 253 (2000) 171
14. Lipowska M., Hansen L., Cini R., Xu X., Choi H., Taylor A.T., and Marzilli L.G. Inorg. Chim. Acta 339 (2002) 327
15. Gancheff J., Kremer C., Kremer E., and Ventura O.N. J. Mol. Struct. (Theochem) 580 (2002) 107
16. Kuznestov M.L., Klestova-Nadeeva E.A., and Dement'ev A.I. J. Mol. Struct. (Theochem) 671 (2004) 229
17. Psaroudakis N., Mertis K., Liakos D.G., and Simandiras E.D. Chem. Phys. Lett. 369 (2003) 490
18. Liu X.-Y., Bouherour S., Jacobsen H., Schmalle H.W., and Berke H. Inorg. Chim. Acta 330 (2002) 250
19. Bencze E., Mink J., Pápai I., Butler I.S., Lafleur D., and Gilson D.F.R. J. Organomet. Chem. 616 (2000) 1
20. Wong W.-Y., Cheung S.-H., Huang X., and Lin Z. J. Organomet. Chem. 655 (2002) 39
21. Machura B., Kruszynski R., and Jaworska M. Polyhedron 25 (2006) 1111
22. Machura B., and Kruszynski R. Polyhedron 25 (2006) 1985
23. Rouschias G., and Wilkinson G. J. Chem. Soc. A (1966) 465
24. STOE & Cie. x-red. Version 1.18 (1999), STOE & Cie GmbH, Darmstadt, Germany
25. Sheldrick G.M. Acta Crystallogr., Sect. A 46 (1990) 467
26. Sheldrick G.M. shelxl 97. Program for the Refinement of Crystal Structures (1997), University of Gööttingen, Germany
27. G.M. Sheldrick, shelxtl: Release 4.1 for Siemens Crystallographic Research Systems, 1990.
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., 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, 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, gaussian 03, Revision B.03, Gaussian, Inc., Pittsburgh, PA, 2003.
29. Becke A.D. J. Chem. Phys. 98 (1993) 5648
30. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
31. Casida M.E. In: Seminario J.M. (Ed). Recent Developments and Applications in Modern Density Functional Theory. Theoretical and Computational Chemistry vol. 4 (1996), Elsevier, Amsterdam
32. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
33. Rassolov V.A., Ratner M.A., Pople J.A., Redfern P.C., and Curtiss L.A. J. Comp. Chem. 22 (2001) 976
34. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
35. Eichkorn K., Weigend F., Treutler O., and Ahlrichs R. Theor. Chem. Acc. 97 (1997) 119
36. E.D. Glendening, A.E. Reed, J.E. Carpenter, F. Weinhold, NBO (version 3.1). A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
37. Deacon G.B., and Phillips R.J. Coord. Chem. Rev. 33 (1980) 227
38. Wei L., Babich J., and Zubieta J. Inorg. Chim. Acta 358 (2005) 2413
39. Desiraju G.R., and Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology (1999), Oxford University Press
40. Hunter C.A., and Sanders J.K.M. J. Am. Chem. Soc 112 (1990) 5525
41. Mayer J.M. Inorg. Chem. 27 (1988) 3899
42. Fletcher S.R., and Skapski A.C. J. Chem. Soc. Dalton (1972) 1073
43. Kuznetsov M.L., and Pombeiro A.J.L. J. Chem. Soc. Dalton Trans. (2003) 738