Tris(pyrazol-1-yl)borate and tris(pyrazol-1-yl)methane: A DFT study of their different binding capability toward Ag(I) and Cu(I) cations

Inorganica Chimica Acta

Volumn 362, Issue 12, 2009, Pages 4358-4364

  Casarin, Maurizio ^a,c,d   Forrer, Daniel ^a,d   Garau, Federica ^a   Pandolfo, Luciano ^a,d   Pettinari, Claudio ^b   Vittadini, Andrea ^c,d  

^a UNIVERSITY OF PADOVA   (Italy)

^b Dipartimento di Scienze Chimiche dell'Universita   (Italy)

^c CNR   (Italy)

^d INSTM   (Italy)

Author keywords

Cu(I) and Ag(I) metal complexes; Density functional theory; Scorpionates

Indexed keywords

CHEMICAL BONDS; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; LIGANDS; METAL COMPLEXES; METHANE;

BINDING CAPABILITY; BORATE ANIONS; COVALENT INTERACTIONS; INTERCONVERSIONS; INTRINSIC INSTABILITY; MOLECULAR IONS; NEGATIVE CHARGE; SCORPIONATES;

SILVER COMPOUNDS;

EID: 68849116708     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2009.02.004     Document Type: Article

References (62)

1. Pettinari C., and Pettinari R. Coord. Chem. Rev. 249 (2005) 525 and references therein reported
2. Pettinari C., and Santini C. Compr. Coord. Chem. II 1 (2004) 159
3. Trofimenko S. Scorpionates, The Coordination Chemistry of Polypyrazolylborate Ligands (1999), Imperial College Press
4. Pettinari C. Scorpionates II: Chelating Borate Ligands (2008), World Scientific Publishing, New York
5. Trofimenko S. J. Chem. Ed. 82 (2005) 1715
6. Murtuza S., Casagrande Jr. O.L., and Jordan R.F. Polym. Mater. Sci. Eng. 84 (2001) 109
7. Santos I., Paulo A., and Correia J.D. Top. Curr. Chem. 252 (2005) 45
8. Kitano T., Wada H., Mukai H., Ueda K., and Sohrin Y. Anal. Sci. 17 (2001) i1113
9. de la Lande A., Gérard H., Moliner V., Izzet G., Reinaud O., and Parisel O. J. Biol. Inorg. Chem. 11 (2006) 593
10. Paneque M., Sirol S., Trujillo M., Gutiérrez-Puebla E., Monge M.A., and Carmona E. Angew. Chem., Int. Ed. 39 (2000) 218
11. Paneque M., Sirol S., Trujillo M., Carmona E., Gutiérrez-Puebla E., Monge M.A., Ruiz C., Malbosc F., Serra-Le Berre C., Kalck P., Etienne M., and Daran J.C. Chem. Eur. J. 7 (2001) 3868
12. Ellis D.D., Jeffery J.C., Jelliss P.A., Kautz J.A., and Stone F.G.A. Inorg. Chem. 40 (2001) 2041
13. Casarin M., Forrer D., Garau F., Pandolfo L., Pettinari C., and Vittadini A. J. Phys. Chem. A 112 (2008) 6723
14. McLauchlan C.C., Varda A.N., and Giles J.R. Acta Crystallogr., Sect. E: Struct. Rep. 60 (2004) o1419
15. Dias H.V.R., Jin W., Kim H.-J., and Lu H.-L. Inorg. Chem. 35 (1996) 2317
16. Reger D.L., Semeniuc R.F., and Smith M.D. Eur. J. Inorg. Chem. (2003) 3480
17. Declercq J.P., and van Meerssche M. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 40 (1984) 40
18. Ochando L.E., Rius J., Louer D., Claramunt R.M., Lopez C., Elguero J., and Amigo J.M. Acta Crystallogr., Sect. B: Struct. Sci. 53 (1997) 939
19. Fujisawa K., Ono T., Ishikawa Y., Amir N., Miyashita Y., Okamoto K., and Lehnert N. Inorg. Chem. 45 (2006) 1698
20. Hammes B.S., Luo X., Carrano M.W., and Carrano C.J. Angew. Chem., Int. Ed. 41 (2002) 3259
21. De Bari H., and Zimmer M. Inorg. Chem. 43 (2004) 3344 Database searches and analyses carried out by the authors were done by using the Conquest and Vista programs associated with Cambridge Structural Database13 (CSD) v5.24
22. Amsterdam Density Functional (ADF) version 2007.01 .
23. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 99 (1993) 4597
24. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 101 (1994) 9783
25. van Lenthe E., Ehlers A.W., Baerends E.J., and Snijders J.G. J. Chem. Phys. 110 (1999) 8543
26. Becke A.D. Phys. Rev. A 38 (1988) 3098
27. Perdew J.P. Phys. Rev. B 33 (1986) 8822
28. van Lenthe E., and Baerends E.J. J. Comput. Chem. 24 (2003) 1142
29. Ziegler T., and Rauk A. Theor. Chim. Acta 46 (1977) 1
30. Rosa A., Ehlers A.W., Baerends E.J., Snijders J.G., and te Velde G. J. Phys. Chem. 100 (1996) 5690
31. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
32. Hoffmann R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures (1988), VCH, New York
33. Mirica L.M., Ottenwaelder X., and Stack T.D.P. Chem. Rev. 104 (2004) 1013 and references therein reported
34. Lewis E.A., and Tolman W.B. Chem. Rev. 194 (2004) 1047
35. Lehnert N., Cornelissen U., Neese F., Ono T., Noguchi Y., Okamoto K., and Fujisawa K. Inorg. Chem. 46 (2007) 3916
36. Reger D.L., and Ding Y. Polyhedron 13 (1994) 869
37. Gemel C., John R., Slugovc C., Mereiter K., Schmid R., and Kirchner K. J. Chem. Soc., Dalton Trans. (2000) 2607
38. Thompson J.S., Harlow R.L., and Whitney J.F. J. Am. Chem. Soc. 105 (1983) 3522
39. Thompson J.S., and Whitney J.F. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 40 (1984) 756
40. Hu Z., Williams R.D., Tran D., Spiro T.G., and Gorun S.M. J. Am. Chem. Soc. 122 (2000) 3556
41. Humphrey E.R., Reeves Z., Jeffery J.C., McCleverty J.A., and Ward M.D. Polyhedron 18 (1999) 1335
42. Kujime M., Hikichi S., and Akita M. Dalton Trans. (2003) 3506
43. Canty A.J., Minchin N.J., Engelhardt L.M., Skelton B.W., and White A.H. J. Chem. Soc., Dalton Trans. (1986) 645
44. Rheingold A.L., Liable-Sands L.M., Incarvito C.L., and Trofimenko S. J. Chem. Soc., Dalton Trans. (2002) 2297
45. Canty A.J., Hoare J.L., Skelton B.W., White A.H., and van Koten G. J. Organomet. Chem. 552 (1998) 23
46. Campora J., Palma P., del Rio D., Lopez J.A., Alvarez E., and Connelly N.G. Organometallics 24 (2005) 3624
47. Akita M., Miyaji T., Hikichi S., and Moro-oka Y. Chem. Commun. (1998) 1005
48. Miyaji T., Kujime M., Hikichi S., Moro-oka Y., and Akita M. Inorg. Chem. 41 (2002) 5286
49. Valk J.-M., Maassarani F., van der Sluis P., Spek A.L., Boersma J., and van Koten G. Organometallics 13 (1994) 2320
50. Akita M., Miyaji T., Muroga N., Mock-Knoblauch C., Adam W., Hikichi S., and Moro-oka Y. Inorg. Chem. 39 (2000) 2096
51. Kujime M., Hikichi S., and Akita M. Organometallics 20 (2001) 4049
52. Klaui W., Turkowski B., and Wunderlich H. Z. Anorg. Allg. Chem. 627 (2001) 2397
53. Akita M., Miyaji T., Hikichi S., and Moro-oka Y. Chem. Lett. (1999) 813
54. Canty A.J., Jin H., Roberts A.S., Traill P.R., Skelton B.W., and White A.H. J. Organomet. Chem. 489 (1995) 153
55. Rush P.E., and Oliver J.D. Chem. Commun. (1974) 996
56. Oliver J.D., and Rice N.C. Inorg. Chem. 15 (1976) 2741
57. Wick D.D., and Goldberg K.I. J. Am. Chem. Soc. 119 (1997) 10235
58. Reinartz S., White P.S., Brookhart M., and Templeton J.L. J. Am. Chem. Soc. 123 (2001) 12724
59. Reinartz S., White P.S., Brookhart M., and Templeton J.L. Organometallics 19 (2000) 3854
60. Reger D.L., Baxter J.C., and Lebioda L. Inorg. Chim. Acta 165 (1989) 201
61. Hirshfeld F.L. Theor. Chim. Acta 44 (1977) 129
62. Dias H.V.R., and Jin W. J. Am. Chem. Soc. 117 (1995) 11381