Prediction of 207Pb NMR parameters for the solid ionic lead(II) halides using the relativistic ZORA-DFT formalism: Comparison with the lead-containing molecular systems

Solid State Nuclear Magnetic Resonance

Volumn 34, Issue 3, 2008, Pages 186-190

  Dmitrenko, O ^a   Bai, Shi ^a   Dybowski, C ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

Calculation; Chemical shielding; Chemical shift; DFT; Diamagnetic; Lead; Lead bromide; Lead chloride; Lead fluoride; Lead iodide; NMR; Nuclear magnetic resonance; Paramagnetic; Relativistic; Spin orbit; ZORA

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; LEAD; LEAD ALLOYS; MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORBITS; PARAMAGNETIC MATERIALS; PROBABILITY DENSITY FUNCTION; RESONANCE; SHIELDING; SPIN DYNAMICS;

CHEMICAL SHIELDING; DFT; DIAMAGNETIC; LEAD BROMIDE; LEAD FLUORIDE; LEAD IODIDE; NMR; PARAMAGNETIC; RELATIVISTIC; SPIN-ORBIT; ZORA;

NUCLEAR MAGNETIC RESONANCE;

EID: 55749100996     PISSN: 09262040     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssnmr.2008.08.003     Document Type: Article

References (39)

1. Aggarwal S., Dhote A.M., Ramesh R., Warren W.L., Pike G.E., Dimos D., Raymond M.V., Tuttle B.A., and Evans Jr. J.T. Appl. Phys. Lett. 69 (1996) 2540-2541
2. Ekdunge P., and Simonsson D. J. Electrochem. Soc. 132 (1985) 2521-2529
3. Birss V.I., and Shevalier M.T. J. Electrochem. Soc. 137 (1990) 2643-2647
4. In: Lynam D.R., Piantanida L.G., and Coles J.F. (Eds). Environmental Lead (1981), Academic Press, New York
5. In: Nriagu J.O. (Ed). The Biogeochemistry of Lead in the Environment (1978), Elsevier, New York
6. Nolle A. Z. Naturforsch. 32A (1977) 964-967
7. Nolle A. Z. Naturforsch. 33 (1978) 666-671
8. Nolle A., and Lutz O. Z. Phys. 36B (1980) 323-328
9. Suits B.H., Nizam M., Allavena M., Boutelier Y., and White D. J. Magn. Reson. 82 (1989) 441-453
10. B Grutzner J., Stewart K., Wasylishen R., Lumsden M., Dybowski C., and Beckmann P.A. J. Am. Chem. Soc. 123 (2001) 7094-7100
11. Neue G., Barich D., Smith M., and Dybowski C. Solid State Nucl. Magn. Reson. 3 (1994) 115-119
12. Neue G., Dybowski C., Smith M.L., Hepp M.A., and Perry D.L. Solid State Nucl. Magn. Reson. 6 (1996) 241-249
13. Van Bramer S., Glatfelter A., Bai S., Dybowski C., and Neue G. Conc. Magn. Reson. 14 (2002) 365-387
14. Dybowski C., Smith M.L., Hepp M.A., Gaffney E.J., Neue G., and Perry D.L. Appl. Spectrosc. 52 (1998) 426-429
15. Neue G., and Dybowski C. Prog. Nucl. Magn. Reson. Spectrosc. 41 (2002) 153-170
16. Fayon F., Farnan I., Bessada C., Coutures J., Massiot D., and Coutures J.P. J. Am. Chem. Soc. 119 (1997) 6837-6843
17. Zhao P., Prasad S., Huang J., Shore J., and Fitzgerald J.J. J. Phys. Chem. B 103 (1999) 10617-10626
18. Bussian D., and Harbison G. Solid State Commun. 115 (2000) 95-98
19. Briand G.G., Smith A.D., Schatte G., Rossini A.J., and Schurko R.W. Inorg. Chem. 46 (2007) 8625-8637
20. Wolff S.K., Ziegler T., van Lenthe E., and Baerends E.J. J. Chem. Phys. 110 (1999) 7689-7698
21. van Lenthe E., Baerends E.J., and Snijders J.G.J. Chem. Phys. 99 (1993) 4597-4610
22. Gilbert T.M., and Ziegler T. J. Phys. Chem. A 103 (1999) 7535-7543
23. Schreckenbach G., Wolff S.K., and Ziegler T. J. Phys. Chem. A 104 (2000) 8244-8255
24. E.J. Baerends, J. Autschbach, A. Bérces, F.M. Bickelhaupt, C. Bo, P.L. de Boeij, P.M. Boerrigter, L. Cavallo, D.P. Chong, L. Deng, R.M. Dickson, D.E. Ellis, L. Fan, T.H. Fischer, C. Fonseca Guerra, S.J.A. van Gisbergen, J.A. Groeneveld, O.V. Gritsenko, M. Grüning, F.E. Harris, P. van den Hoek, C.R. Jacob, H. Jacobsen, L. Jensen, G. van Kessel, F. Kootstra, E. van Lenthe, D.A. McCormack, A. Michalak, J. Neugebauer, V.P. Osinga, S. Patchkovskii, P.H.T. Philipsen, D. Post, C.C. Pye, W. Ravenek, P. Ros, P.R.T. Schipper, G. Schreckenbach, J. G. Snijders, M. Solà, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T.A. Wesolowski, E. van Wezenbeek, G. Wiesenekker, S.K. Wolff, T.K. Woo, A.L. Yakovlev, T. Ziegler, Amsterdam Density Functional Program (ADF), 2006.01.
25. Schreckenbach G., and Ziegler T. J. Phys. Chem. 99 (1995) 606-611
26. Schreckenbach G., and Ziegler T. Int. J. Quantum Chem. 60 (1996) 753-766
27. Schreckenbach G., and Ziegler T. Int. J. Quantum Chem. 61 (1997) 899-918
28. Wolff S.K., and Ziegler T. J. Chem. Phys. 109 (1998) 895-905
29. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200-1211
30. Becke A.D. Phys. Rev. A 38 (1988) 3098-3100
31. Perdew J.P. Phys. Rev. B 33 (1986) 8822-8824
32. The Inorganic Crystal Structure Database is copyrighted by the Fachinforationszentrum Karlsruhe and the National Institute of Standards and Technology. Information on the database is available at 〈http://icsdweb.fizkarlsruhe.de/〉.
33. Ooms K.J., Feindel K.W., Willans M.J., Wasylishen R.E., Hanna J.V., Pike K.J., and Smith M.E. Solid State Nucl. Magn. Reson. 28 (2005) 125-134
34. Oyamada T., Iijima T., and Kimura H. Bull. Chem. Soc. Jpn. 44 (1971) 2638 (Pb-C=2.238 Å)
35. Harris R.K., Becker E.D., Cabral de Menezes S.M., Goodfellow R., and Granger P. Pure Appl. Chem. 73 (2001) 1795-1818
36. Rodriguez-Fortea A., Alemany P., and Ziegler T. J. Phys. Chem. A 103 (1999) 8288-8294
37. Dmitrenko O., Bai S., Beckmann P.A., van Bramer S.E., Vega A.J., and Dybowski C. J. Phys. Chem. 112 (2008) 3046-3052
38. Hawk R.M., and Sharp R.R. J. Chem. Phys. 60 (1974) 1009-1017
39. Kennedy J.D., MacFarlane W., and Pyne G.S. J. Chem. Soc. Dalton Trans. 23 (1977) 2332-2336