Coordination studies of 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine towards Cu2+ cation. X-ray studies, spectroscopic characterization and DFT calculations

Polyhedron

Volumn 27, Issue 13, 2008, Pages 2959-2967

  Machura, B ^a   Switlicka A ^a   Kruszynski, R ^b   Mrozinski J ^c   Klak J ^c   Kusz, J ^a  

^a UNIVERSITY OF SILESIA   (Poland)

^b LODZ UNIVERSITY OF TECHNOLOGY   (Poland)

^c UNIVERSITY OF WROC AW   (Poland)

Author keywords

5,6 Diphenyl 3 (2 pyridyl) 1,2,4 triazine; Copper complexes; DFT calculations; X ray and electronic structure

Indexed keywords

CHLORINE COMPOUNDS; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY;

5,6-DIPHENYL-3-(2-PYRIDYL)-1,2,4-TRIAZINE; COPPER COMPLEXES; DENSITY FUNCTIONAL THEORY METHODS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC.STRUCTURE; PYRIDYL; SPECTROSCOPIC CHARACTERIZATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY CALCULATIONS; X-RAY STRUCTURE; X-RAY STUDIES;

ELECTRONIC STRUCTURE;

EID: 49649103720     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2008.05.033     Document Type: Article

References (31)

1. Garcia G., Solano I., Sanchez G., and Lopez G. Polyhedron 14 (1995) 1855
2. Béreau V., Rey J., Deydier E., and Marrot J. Inorg. Chim. Acta 351 (2003) 389
3. Béreau V., and Marrot J. CR Chim. 8 (2005) 1087
4. Croot P.L., and Hunter K.A. Anal. Chim. Acta 406 (2000) 289
5. Almog J., Hirshfeld A., Glattstein B., Sterling J., and Goren Z. Anal. Chim. Acta 322 (1996) 203
6. Uma R., Palaniandavar M., and Butcher R.J. J. Chem. Soc., Dalton Trans. (1996) 2061
7. Chermette H. Coord. Chem. Rev. 178-180 (1998) 699
8. Prasad T.K., and Rajasekharan M.V. Polyhedron 26 (2007) 1364
9. Tong Y.P., and Zheng S.L. J. Mol. Struct. 841 (2007) 34
10. STOE & Cie, X-RED, Version 1.18. STOE & Cie GmbH, Darmstadt, Germany, 1999.
11. Sheldrick G.M. Acta Crystallogr., Sect. A 46 (1990) 467
12. G.M. Sheldrick, shelxl97, Program for the Refinement of Crystal Structures, University of Gööttingen, Germany, 1997.
13. G.M. Sheldrick, shelxtl: Release 4.1 for Siemens Crystallographic Research Systems, 1990.
14. König E. Magnetic Properties of Coordination and Organometallic Transition Metal Compounds (1966), Springer-Verlag, Berlin
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
17. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., and Pople J.A. gaussian 03, Revision B.03 (2003), Gaussian, Inc., Pittsburgh, PA
18. Cossi M., Barone V., Mennucci B., and Tomasi J. Chem. Phys. Lett. 286 (1998) 253
19. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 299
20. Casida M.E. Recent Developments and Applications in Modern Density Functional Theory. In: Seminario J.M. (Ed). Theoretical and Computational Chemistry vol. 4 (1996), Elsevier, Amsterdam
21. Nakamoto K. Infrared and Raman Spectra of Inorganic and Coordination Compounds. 4th ed. (1986), Wiley-Interscience, New York
22. Eltayeb N.E., Teoh S.G., Fun H.-K., Ibrahim K., and Rosli M.M. Acta Crystallogr., Sect. E 63 (2007) m1182
23. Desiraju G.R., and Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology (1999), Oxford University Press
24. Jeffrey G.A., and Saenger W. Hydrogen Bonding in Biological Structures (1994), Springer-Verlag
25. Fernandes Ch., Bortoluzzi A.J., Szpoganicz B., Schwingel E., and Neves A. Inorg. Chim. Acta 358 (2005) 997
26. Allen F.H. Acta Crystallogr., Sect. B 58 (2002) 380
27. Cornia A., Fabretti A.C., Ferraro F., Gatteschi D., and Giusti A. Chem. Soc., Dalton Trans. 3363 (1993)
28. Bleaney B., and Bowers K.D. Proc. R. Soc. London, Ser. A 214 (1952) 451
29. Samuel Smart J. Effective Field Theories of Magnetism (1966), W.B. Saunders Comp., Philadelphia and London
30. Kahn O. Molecular Magnetism (2003), VCH Publishers, New York
31. Crawford W.H., Richardson H.W., Wasson J.R., Hadgson D.J., and Hatfield W.E. Inorg. Chem. 15 (1976) 2107