Conformation and coordination of β-diketonates in mixed-ligand copper(II) chelates of 1,2-diamines. Theoretical approach and experimental verification. Crystal structure of [bis(N,N′-dimethyl-1,2-diaminoethane) bis(3-cyano-2,4-pentanedionate)copper(II)]dihydrate

Polyhedron

Volumn 26, Issue 7, 2007, Pages 1404-1416

  Tzavellas, Leandros C ^a   Pachini, Sofia ^a   Tsiamis, Chris ^a   Hatzidimitriou, Antonis G ^a  

^a ARISTOTLE UNIVERSITY OF THESSALONIKI   (Greece)

Author keywords

Density functional calculations; Hydrogen bonds; N ligands; Structure elucidation; Diketonato copper(II) chelates

Indexed keywords

AMINES; BINDING ENERGY; BINDING SITES; CHELATION; COMPLEXATION; CONFORMATIONS; COPPER COMPOUNDS; CRYSTAL STRUCTURE; HYDROGEN BONDS; LIGANDS; NEGATIVE IONS; SINGLE CRYSTALS; X RAY POWDER DIFFRACTION;

CRYSTALS STRUCTURES; DENSITY-FUNCTIONAL CALCULATIONS; DIAMINOETHANE; EXPERIMENTAL VERIFICATION; MIXED-LIGANDS; N LIGANDS; N-LIGANDS; STRUCTURE ELUCIDATION; THEORETICAL APPROACH; Β-DIKETONATO COPPER(II) CHELATE;

DENSITY FUNCTIONAL THEORY;

EID: 34147109234     PISSN: 02775387     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.poly.2006.11.008     Document Type: Article

References (37)

1. Fackler Jr. J.P. Prog. Inorg. Nucl. Chem. 6 (1966) 361
2. Veidis M.V., Schreiber G.H., Gough T.E., and Palenik G.J. J. Am. Chem. Soc. 91 (1969) 1859
3. Shepherd T.M. J. Chem. Soc. A (1972) 813
4. Funck L.L., and Ortolano T.R. Inorg. Chem. 7 (1968) 567
5. Bush M.A., Fenton D.E., Nyholm R.S., and Truter M.R. Chem. Commun. (1970) 1335
6. Graddon D.P., and Ong W.K. J. Inorg. Nucl. Chem. 37 (1975) 469
7. Hathaway B.J. J. Chem. Soc., Dalton Trans. (1972) 1196
8. Hathaway B.J., and Hodgson P.G. J. Inorg. Nucl. Chem. 35 (1973) 4071
9. Corey E.J., and Bailar J.C. J. Am. Chem. Soc. 81 (1959) 2620
10. Sone K., and Fukuda Y. Rev. Inorg. Chem. 11 (1990) 123
11. Tsiamis C., Hatzidimitriou A., and Tzavellas L.C. Inorg. Chem. 37 (1998) 2903
12. Kurauchi T., Matsui M., Nakamura Y., Ooi S., Kawaguchi S., and Kuroya H. Bull. Chem. Soc. Jpn. 47 12 (1974) 3049
13. Collman J.P. Angew. Chem. 77 (1965) 105
14. Sheldrick G.M. Acta Crystallogr., Sect. A 46 (1990) 467
15. Venetopoulou D.K., Keramidas K.G., Voutsas G.P., Rentzeperis P.I., Goubitz K., and Tsiamis C. Z. Kristallogr. 261 (1993) 1572
16. Kennedy B.P., and Lever A.B.P. J. Am. Chem. Soc. 95 (1973) 6907
17. Hathaway B.J. Struct. Bonding (Berlin) 57 (1984) 55
18. Ahuja S., and Tripathi S. J. Chem. Educ. 88 (1991) 681
19. Holtzclaw H.F., and Collman J.P. J. Am. Chem. Soc. 79 (1957) 3318
20. Mikami M., Nakagawa I., and Shimanouchi T. Spectrochim. Acta A 23 (1967) 1037
21. Junge H., and Musso H. Spectrochim. Acta A 24 (1967) 1219
22. Tsiamis C., Tzavellas L.C., Stergiou A., and Anesti V. Inorg. Chem. 35 (1996) 4984
23. Angelova O., Petrov G., and Macicek J. Acta Crystallogr., Sect. C 45 (1989) 710
24. Thornton A. Coord. Chem. Rev. 104 (1990) 173 and references therein
25. Altomare A., Cascarano G., Giacovazzo G., Guagliardi A., Burla M.C., Polidori G., and Camalli M. J. Appl. Cryst. 27 (1994) 435
26. Watkin D.J., Carruthers J.R., and Betteridge P.W. crystals, An Advanced Crystallographic Computer Program (1976), Crystallographic Laboratory, Oxford University, England
27. Johnson, ORTEP II, Report ORNL-5138, Oak Ridge National Laboratory, TN, USA, 1976.
28. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Zakrzewski V.G., Montgomery Jr. J.A., Stratmann R.E., Burant J.C., Dapprich S., Millam J.M., Daniels D., Kudin K.N., Strain M.C., Farkas O., Tomasi J., Barone V., Cossi M., Cammi R., Mennucci B., Pomelli C., Adamo C., Clifford S., Ochterski J., Petersson G.A., Ayala P.Y., Cui Q., Morokuma K., Salvador P., Dannenberg J.J., Malick D.K., Rabuck D., Raghavachari K., Foresman J.B., Cioslowski J., Ortiz J.V., Baboul A.G., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Gomperts R., 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., Andres J.L., Gonzalez C., Head-Gordon M., Replogle E.S., and Pople J.A. gaussian 98, Revision A.11 (2001), Gaussian, Inc., Pittsburgh, PA
29. Becke D. J. Chem. Phys. 98 (1993) 5648
30. Lee, Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
31. Foresman J.B., and Frisch A.E. Exploring Chemistry with Electronic Structure Methods. second ed. (1996), Gaussian Inc., Pittsburgh, PA
32. Carpenter J.E., and Weinhold F. J. Mol. Struct. (Theochem) 169 (1998) 41
33. Barone V., and Cossi M. J. Phys. Chem. A 102 (1998) 1995
34. Yang W., and Mortier W.J. J. Am. Chem. Soc. 108 (1986) 5708
35. Hehre W.J., Stewart R.F., and Pople J.A. J. Chem. Phys. 51 (1969) 2657
36. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
37. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1