Relativistic DFT calculations of polyoxotungstate 183W NMR spectra: Insight into their solution structure

ChemPhysChem

Volumn 4, Issue 5, 2003, Pages 517-519

  Bagno, Alessandro ^a   Bonchio, Marcella ^b   Sartorel, Andrea ^a   Scorrano, Gianfranco ^a  

^a UNIVERSITY OF PADOVA   (Italy)

^b INSTITUTE ON MEMBRANE TECHNOLOGY   (Italy)

Author keywords

Density funtional calculations; NMR spectroscopy; Nuclear shielding; Polyoxometalates; Tungsten

Indexed keywords

TUNGSTEN;

COUNTER-ION EFFECTS; DFT CALCULATION; GOOD CORRELATIONS; NMR CHEMICAL SHIFTS; NUCLEAR SHIELDING; POLYOXOMETALATES; POLYOXOTUNGSTATES; SOLUTION STRUCTURES;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

METAL COMPLEX; POLYOXOTUNGSTATE; TUNGSTEN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CATALYSIS; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITOMETRY; MATERIALS; METAL BINDING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVATION; STRUCTURE ANALYSIS; THEORY;

EID: 0037568314     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200300636     Document Type: Article

References (23)

1. Thematic issue of Polyoxometalates (Ed. C. L. Hill), Chem. Rev. 1998, 98, 1-390.
2. J. F. Kirby, L. C. W. Baker, Inorg. Chem. 1998, 37, 5537-5543.
3. C. Brevard, R. Schimpf, G. Tourne, C. M. Tourne, J. Am. Chem. Soc. 1983, 105, 7059-7063.
4. V. A. Grigoriev, D. Cheng, C. L. Hill, I. A. Weinstock, J. Am. Chem. Soc. 2001, 123, 5292-5307, and references therein.
5. S. Ganapathy, M. Fournier, J. F. Paul, L. Delevoye, M. Guelton, J. P. Amoreux, J. Am. Chem. Soc 2002, 124, 7821-7828.
6. R. Acerete, C.F. Hammer, L.C.W. Baker, J. Am. Chem. Soc. 1982, 104, 5384-5390.
7. N. N. Sveshnikov, M. T. Pope, Inorg. Chem. 2000, 39, 591-594.
8. J. Canny, A. Teze, R. Thouvenot, G. Herve, Inorg. Chem. 1986, 25, 2114-2119.
9. T. Helgaker, M. Jaszunski, K. Ruud, Chem. Rev. 1999, 99, 293-352.
10. A. Bagno, M. Bonchio, Chem. Phys. Lett. 2000, 317, 123-128.
11. A. Bagno, M. Bonchio, Eur. J. Inorg. Chem. 2002, 1475-1483.
12. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931-967.
13. a) G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1995, 99, 606-611;
14. b) G. Schreckenbach, T. Ziegler, Int. J. Quantum Chem. 1997, 61, 899-918;
15. c) S. K. Wolff, T. Ziegler, J. Chem. Phys. 1998, 109, 895-905;
16. d) S. K. Wolff, T. Ziegler, E. van Lenthe, E. J. Baerends, J. Chem. Phys. 1999, 110, 7689-7698.
17. [15] Basis sets are composed of Slater functions designed for ZORA calculations. Basis I: triple-ζ polarized (TZP) for W, Ru, V, Cl, S, and Li; double-ζ polarized (DZP) for P, F, O, C, and H. Basis II is the corresponding frozen-core basis, with core shells defined as: W.4f, Ru.3d, V.3p, Cl.2p, S.2p, P.2p, O.1 s, C.1 s, except Li and H as in Basis I. Relativistic core potentials were generated with the Dirac utility.
18. X. López, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2002, 124, 12 574-12 582.
19. A. Rodriguez-Fortea, P. Alemany, T. Ziegler, J. Phys. Chem. A 1999, 103, 8288-8294.
20. N. Belai, M. Sadakane, M. T. Pope, J. Am. Chem. Soc. 2001, 123, 2087-2088.
21. [11] Although the results are similar, only the shieldings of the most stable one are presented.
22. A. Bagno, M. Bonchio, A. Sartorel, G. Scorrano, Eur. J. Inorg. Chem. 2000, 17-20.
23. -1).