Speciation of peroxovanadium(V) complexes studied by first-principles molecular dynamics simulations and51v NMR chemical shift computations

ACS Symposium Series

Volumn 974, Issue , 2007, Pages 312-322

  Bühl, Michael ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

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[No Author keywords available]

Indexed keywords

EID: 36749012943     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Conference Paper

References (23)

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2. 8: Fergusson, J. E.; Wilkins, C. J.; Young, J. F. J. Chem. Soc. 1962, 2136;
3. 2O: Won, T.-J.; Barnes, C. L.; Schlemper, E. O.; Thompson, R. C. Inorg. Chem. 1995, 34, 449.
4. (a) Howarth, O. W.; Hunt, J. R. Dalton Trans. 1979, 1388;
5. (b) Campbell, N. J.; Dengel, A. C.; Griffith, W. P. Polyhedron. 1989, 11, 1379.
6. See for instance (a) Bühl, M.; Parrinello, M., Chem. Eur. J. 2001, 7, 4487;
7. (b) Bühl, M.; Schurhammer, R.; Imhof, P. J. Am. Chem. Soc. 2004, 125, 3310.
8. See for instance (a) Bühl, M.; Mauschick, F. T.; Terstegen, F.; Wrackmeyer, B. Angew. Chem. Int. Ed. 2002, 47, 2312;
9. (b) Bühl, M.; Grigoleit, S.; Kabrede, H.; Mauschick, F. T. Chem. Eur. J 2006, 12, 477.
10. Bühl, M. Inorg. Chem. 2005, 44, 6277.
11. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
12. CPMD Version 3.7.0, Copyright IBM Corp. 1990-2001, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
13. (a) Wächters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
14. (b) Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384
15. O-H⋯O moieties were counted as H-bonded when the O⋯O distance is smaller than 3.5 A and the O-H-O angle is larger than 140 degrees, cf.: Schwegler, E.; Galli, G.; Gygi, F. Phys. Rev. Lett. 2000, 54, 2429.
16. Tuckerman, M. E.; Chandra, A.; Marx, D. Acc. Chem. Res. 2006, 39, 151.
17. Because during the lifetime of 5a, the two water molecules shown in Figure 2 were bonded quite closely to the terminal peroxo atom, they were included explicitly in the NMR computations, together with the point charges representing the remaining solvent molecules.
18. Bonchio, M.; Bortolini, O.; Conte, V.; Moro, S. Eur. J. Inorg. Chem. 2001, 2913.
19. Anionic 3 has been studied in reference 4a using the BLYP functional in conjunction with CPMD and a slightly higher density for the aqueous solution; for the corresponding BP86 results see: Bühl, M.; Mauschick, F. T.; Schurhammer, R. in: High Performance Computing in Science and Engineering, Munich 2002, Wagner, S.; Hanke, W.; Bode, A.; Durst, F. (Eds.), Springer Verlag, Berlin, 2003, pp.189-199.
20. Crans, D. C.; Keramidas, A. D.; Hoover-Litty, H.; Anderson, O. P.; Miller, M. M.; Lemoine, L. M.; Pleasic-Williams, S.; Vandenberg, M.; Rossomando, A. J.; Sweet, L. J. J. Am. Chem. Soc. 1997, 23, 5447.
21. Einstein, F. W. B.; Batchelor, R. J.; Angus-Dunne, S. J.; Tracey, A. S. Inorg. Chem. 1996, 35, 1680.
22. +) in the box.
23. Bagno, A.; Conte, V.; Di Furia, F.; Moro, S. J Phys. Chem. A 1997, 101, 4637.