NMR and DFT study of chemical bonding of the titanyl ion in pentafluoro complexes (NH4)3TiOF5 and Rb2KTiOF5

Journal of Structural Chemistry

Volumn 51, Issue 3, 2010, Pages 463-470

  Kavun, V Ya ^a   Kozlova, S G ^b   Tkachenko, I A ^a   Gabuda, S P ^b  

^a INSTITUTE OF CHEMISTRY   (Russian Federation)

^b NIKOLAEV INSTITUTE OF INORGANIC CHEMISTRY   (Russian Federation)

Author keywords

19F NMR spectra; Anion structure; Chemical shift anisotropy; Complex titanium oxyfluorides; Ion mobility; Titanyl ion

Indexed keywords

EID: 77955115783     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10947-010-0068-1     Document Type: Article

References (25)

1. N. I. Sorokina and V. I. Voronkova, Kristallografiya, 52, No. 1, 82-95 (2007).
2. N. I. Sorokina (speciality No. 01. 04. 18), Regular Composition-Structure-Properties Relations in the Crystals of the Potassium Titanyl-Phosphate Family Found by Precision Single Crystal X-Ray Diffraction Analysis [in Russian], Diss. ... Dr. Chem. Sci., Moscow (2006).
3. S. Yu. Stefanovich and A. V. Mosunov, Izv. Ross. Akad. Nauk, Ser. Fiz., 64, No. 6, 1163-1172 (2000).
4. R. L. Withers, F. J. Brink, Y. Liu, et al., Polyhedron, 26, 290-299 (2007).
5. P. A. Maggard, T. S. Nault, C. L. Stern, et al., J. Sol. St. Chem., 175, 27-33 (2003).
6. K. R. Heier, A. J. Norquist, P. S. Halasyamani, et al., Inorg. Chem., 38, 762-767 (1999).
7. I. N. Flerov, M. V. Gorev, K. S. Aleksandrov, et al., Mater. Sci. Eng., R24, 81-151 (1998).
8. I. N. Flerov, M. V. Gorev, V. D. Fokina, et al., Fiz. Tv. Tela, 46, No. 5, 888-894 (2004).
9. A. Greenwood, N. Norman, and A. Earnshaw, Chemistry of the Elements (2nd ed.), Butterworth-Heinemann, Oxford (1997).
10. A. A. Udovenko, N. M. Laptash, and I. G. Maslennikova, J. Fluorine Chem., 124, 5-15 (2003).
11. V. D. Fokina, I. N. Flerov, M. S. Molokeev, et al., Fiz. Tv. Tela, 50, No. 11, 2084-2092 (2008).
12. E. I. Voit, V. A. Davydov, A. A. Mashkovskii, et al., J. Struct. Chem., 49, No. 1, 13-20 (2008).
13. G. Te Velde, F. M. Bickelhaupt, E. J. Baerends, et al., J. Comp. Chem., 22, No. 9, 931-967 (2001).
14. Amsterdam Density Functional (ADF) Program, Release 2008. 02; Vrije Universiteit, The Netherlands, Amsterdam (2006).
15. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200-1211 (1980).
16. A. D. Becke, Phys. Rev. A, 38, 3098-3100 (1988).
17. J. P. Perdew, Phys. Rev. B, 33, No. 12, 8822-8824 (1986).
18. G. Schreckenbach and T. ZIegler, J. Phys. Chem., 99, 606-611 (1995).
19. G. Schreckenbach and T. Ziegler, Int. J. Quantum Chem., 61, 899-918 (1997).
20. S. K. Wolff and T. Ziegler, J. Chem. Phys., 109, 895-905 (1998).
21. N. M. Laptash I. G. Maslennikova, and T. A. Kaidalova, J. Fluorine Chem., 99, 133-137 (1999).
22. S. P. Gabuda, Yu. V. Gagarinskii, and S. A. Polishchuk, NMR in Inorganic Fluorides [in Russian], Atomizdat, Moscow (1978).
23. É. P. Zeer, V. E. Zobov, and O. V. Falaleev, New Effects in NMR of Polycrystals [in Russian], Nauka, Novosibirsk (1991).
24. U. Haeberlen and M. Mehring, High-Resolution NMR in Solids, Academic Press, New York (1976).
25. B. Silvi and A. Savin, Nature, 371, 683-686 (1994).