DFT calculation and X-ray structure of the [ReCl3(pzH) 3] complex

Polyhedron

Volumn 23, Issue 11, 2004, Pages 2005-2011

  Machura, Barbara ^a   Jaworska, M ^a   Kruszynski, Rafal ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

Author keywords

DFT calculations; Pyrazole ligand; Rhenium complexes; X ray structure

Indexed keywords

DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY METHODS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC TRANSITION; PYRAZOLE LIGANDS; PYRAZOLES; RHENIUM COMPLEXES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UV-VIS SPECTRUM; X-RAY STRUCTURE;

RHENIUM COMPOUNDS;

CHLORINE DERIVATIVE; RHENIUM COMPLEX;

ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; X RAY CRYSTALLOGRAPHY;

EID: 3242785584     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2004.05.003     Document Type: Article

References (35)

1. Trofimenko S. Chem. Rev. 72:1972;497
2. Trofimenko S. Inorg. Chem. 34:1986;115
3. La Monica G., Ardizzoia G.A. Prog. Inorg. Chem. 46:1997;151
4. Ardizzoia G.A., La Monica G., Maspero A., Moret M., Masciocchi N. Eur. J. Inorg. Chem. 1998;1503
5. Machura B., Dziegielewski J.O., Michalik S., Kruszynski R., Bartczak T.J., Kusz J. Transition Met. Chem. 28:2003;939
6. Machura B., Dziegielewski J.O., Michalik S., Kruszynski R., Bartczak T.J., Kusz J. Inorg. Chim. Acta. 357:2004;1011
7. Holzbock J., Sawodny W., Thewalt U. Z. Anorg. Allg. Chem. 626:2000;321
8. Arp O., Preetz W. Z. Anorg. Allg. Chem. 622:1996;219
9. Tisato F., Refosco F., Dolmella A., Bandoli G. Polyhedron. 17:1998;3947
10. Rouschias G., Wilkinson G. J. Chem. Soc. A. 1966;465
11. STOE & Cie, X-RED, Version 1.18, STOE & Cie GmbH, Darmstadt, Germany, 1999
12. Sheldrick G.M. Acta Crystallogr., Sect. A. 46:1990;467
13. Sheldrick G.M. SHELXL97. Program for the Solution and Refinement of Crystal Structures. 1997;University of Göttingen, Germany
14. Sheldrick G.M. SHELXTL: release 4.1 for Siemens Crystallographic Research Systems. 1990
15. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.A. Jr., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., Pople J.A. GAUSSIAN 03, Revision B.03. 2003;Gaussian, Inc., Pittsburgh, PA
16. Becke A.D. J. Chem. Phys. 98:1993;5648
17. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785
18. Casida M.E. Seminario J.M. Recent Developments and Applications in Modern Density Functional Theory. Theoretical and Computational Chemistry. vol. 4:1996;Elsevier, Amsterdam
19. Hay P.J., Wadt W.R. J. Chem. Phys. 82:1985;299
20. Lock J.L., Turner G. Can. J. Chem. 56:1978;179
21. Backes-Dahmann G., Enemark J.H. Inorg. Chem. 26:1987;3960
22. Cano M., Heras J.V., Maeso M., Alvaro M., Fernández R., Pinilla E., Campo J.A., Monge A. J. Organomet. Chem. 534:1997;159
23. Esquius G., Pons J., Yáñez R., Ros J., Solans X., Font-Bardía M. J. Organomet. Chem. 605:2000;226
24. Jeffrey G.A., Saenger W. Hydrogen Bonding in Biological Structures. 1994;Springer, Berlin
25. Desiraju G.R., Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology. 1999;Oxford University Press, Oxford
26. Taylor R., Kennard O. J. Am. Chem. Soc. 104:1982;5063
27. Baldy A., Elguero J., Faure R., Pierrot M., Vincent E.J. J. Am. Chem. Soc. 107:1985;5290
28. Fergusson J.E. Coord. Chem. Rev. 1:1966;459
29. Earnshaw A., Figgis B.N., Lewis J., Peacock R.D. J. Chem. Soc. 1961;3132
30. Battistuzzi G., Cannio M., Battistuzzi R. Polyhedron. 19:2000;2163
31. Battistuzzi G., Borsari M., Battistuzzi R. Polyhedron. 16:1997;2093
32. Pearson C., Beauchamp A.L. Inorg. Chim. Acta. 237:1995;13
33. Bertolasi V., Marchi A., Marvelli L., Rossi R., Bianchini C., De los Rios I., Peruzzini M. Inorg. Chim. Acta. 327:2002;140
34. Machura B., Jaworska M., Kruszynski R. Polyhedron. 23:2004;1819
35. Psaroudakis N., Mertis K., Liakos D.G., Simandiras E.D. Chem. Phys. Lett. 369:2003;490