Structure, dynamics, and magnetic shieldings of permanganate ion in aqueous solution. A density functional study

Journal of Physical Chemistry A

Volumn 106, Issue 44, 2002, Pages 10505-10509

  Bühl, Michael ^a  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

PERMANGANATE IONS;

COMPUTER SIMULATION; HYDROGEN BONDS; MAGNETIC SHIELDING; MANGANESE COMPOUNDS; MOLECULAR STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SOLVENTS; WATER;

MOLECULAR DYNAMICS;

EID: 0037038562     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026441h     Document Type: Article

References (57)

1. See for instance: Cremer, D. Olsson, L.; Reichel, F.; Kraka, E. Isr. J. Chem. 1993, 33, 369-385.
2. For selected reviews, see: (a) Helgaker, T.; Jaszunski, M.; Ruud, K. Chem. Rev. 1999, 99, 293-352.
3. (b) Bühl, M.; Kaupp, M.; Malkin, V.G.; Malkina, O.L. J. Comput. Chem. 1999, 20, 91-105.
4. (a) Ruud, K.; Åstrand, P.-O.; Taylor, P.R. J. Chem. Phys. 2000, 112, 2668-2683.
5. (b) Ruud, K.; Åstrand, P.-O.; Taylor, P.R. J. Am. Chem. Soc. 2001, 123, 4826-4833.
6. For instance: (a) Sundholm, D.; Gauss, J.; Schäfer, A. J. Chem. Phys. 1996, 105, 11051-11059.
7. (b) Fukui, H.; Baba, T.; Narumi, H.; Miura, K.; Matsuda, H. J. Chem. Phys. 1996, 105, 4692-4699.
8. (c) Cromp, B.; Carrington, T., Jr.; Salahub, D.R.; Malkina, O.L.; Malkin, V.G. J. Chem. Phys. 1999, 110, 7153-7159.
9. (d) Jordan, M.J.T.; Toh, J.S.-S.; Del Bene, J.E. Chem. Phys. Lett. 2001, 346, 288-292.
10. (e) Böhm, M.C.; Schulte, J.; Ramírez, R. Int. J. Quantum. Chem. 2002, 86, 280-296.
11. (a) Mennucci, B.; Martínez, J.M.; Tomasi, J. J. Phys. Chem. A 2001, 105, 7287-7296.
12. (b) Vreven, T.; Mennucci, B.; da Silva, C.O.; Morokuma, K.; Tomasi, J. J. Chem. Phys. 2001, 115, 62-72.
13. (c) Yamazaki, T.; Sato, H.; Hirata, F. J. Chem. Phys. 2001, 115, 8949-8957.
14. (a) Malkin, V.G.; Malkina, O.L.; Steinebrunner, G.; Huber, H. Chem. Eur. J. 1996, 2, 452-457.
15. (b) Pfrommer, B.G.; Mauri, F.; Louie, S.G. J. Am. Chem. Soc. 2000, 122, 123-129.
16. (c) Sebastiani, D.; Parrinello, M. J. Phys. Chem. A 2001, 105, 1951-1958.
17. (a) Bühl, M.; Parrinello, M., Chem. Eur. J. 2001, 7, 4487-4494.
18. (b) Bühl, M.; Mauschick, F.T.; Terstegen, F.; Wrackmeyer, B. Angew. Chem, Int. Ed. 2002, 41, 2312-2315.
19. (c) Bühl, M.; Mauschick, F., Phys. Chem. Chem. Phys, in press.
20. Bühl, M. Theor. Chem. Acc. 2002, 107, 336-342.
21. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
22. Hutter, J.; Alavi, A.; Deutsch, T.; Bernasconi, M.; Goedecker, S.; Marx, D.; Tuckerman, M.; Parrinello, M. CPMD, version 3.3a; Max-Planck-Institut für Festkörperforschung and IBM Research Laboratory (1995-1999).
23. Becke, A.D. Phys. Rev. A 1988, 38, 3098-3100.
24. Perdew, J.P. Phys. Rev. B 1986, 33, 8822-8824. Perdew, J.P. Phys. Rev. B 1986, 34, 7406.
25. Perdew, J.P. Phys. Rev. B 1986, 33, 8822-8824. Perdew, J.P. Phys. Rev. B 1986, 34, 7406.
26. Troullier, N.; Martins, J.L. Phys. Rev. B 1991, 43, 1993-2006.
27. Kleinman, L.; Bylander, D.M. Phys. Rev. Lett. 1982, 48, 1425-1428.
28. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; Stratman, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Baboul, A.G.; Stefanov, B.B.; Liu, C.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Gonzales, C.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
29. This species was optimized with Gaussian rather than with the CPMD program because no well-tested pseudopotential for K was available to be used with the latter in conjunction with BP86. In any event, only small differences between all-electron and plane-wave/pseudopotential results are to be expected in this case.
30. Wachters, A.J.H. J. Chem. Phys. 1970, 52, 1033-1036.
31. Hay, P.J. J. Chem. Phys. 1977, 66, 4377-4384.
32. (a) Hehre, W.J.; Ditchfield, R.; Pople, J.A. J. Chem. Phys. 1972, 56, 2257-2261.
33. (b) Hariharan, P.C.; Pople, J.A. Theor. Chim. Acta 1973, 28, 213-222.
34. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785-789.
35. Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Springer-Verlag: Berlin, 1990; Vol. 23, pp 165-262.
36. The cutoff radii used for the s-, p-, and d-channels were 2.0, 2.1, and 1.5 au, respectively; see also Bachelet, G.B.; Hamann, D.R.; Schlüter M. Phys. Rev. B 1982, 26, 4199-4228.
37. 4: Palenik, J.G. Inorg. Chem. 1967, 6, 503-507.
38. 10: Almenningen, A., Jacobsen, G.G.; Seip, H., M. Acta Chem. Scand. 1969, 23, 685-686.
39. (b) X-ray: Bianchi, R.; Gervasio, G.; Marabello, D. Inorg. Chem. 2000, 39, 2360-2366.
40. 4: Weinstock, N.; Schulze, H.; Müller, A. J. Chem. Phys. 1973, 59, 5063-5067.
41. e.
42. -1 correspond to a vibrational period of ca. 33 fs, sufficiently different from the chosen snapshot intervals. Another indicator for the absence of artifacts due to a given interval is the Mn-O distance averaged over the respective snapshots, which in both cases is identical to the average over the whole trajectory.
43. Also see: (a) Leitner, W.; Bühl, M.; Fornika, R.; Six, C.; Baumann, W.; Dinjus, E.; Kessler, M.; Krüger, C.; Rufinska, A. Organometallics 1999, 18, 1196-1206.
44. (b) Donkervoort, J.G.; Bühl, M.; Ernsting, J.M.; Elsevier: C.J. Eur. J. Inorg. Chem. 1999, 27-33.
45. T would change much more steeply in the classical than in the quantum-mechanical simulation.
46. 2, -27 and -36 ppm, respectively, is due to the different potential and shielding surfaces employed there, which were based on nonhybrid DFT and CCSD(T) calculations, respectively.
47. Sham, T.K.; Brunschwig, B.S. J. Am. Chem. Soc. 1981, 103, 1590-1591.
48. From structural considerations (fitting into a polyhedral model of bulk water), a higher coordination number has been estimated, namely, 6+2: Lyashchenko, A.K. In Relaxation Phenomena in Condensed Matter (Adv. Chem. Phys. Vol. 87), Coffey, W., Ed.; Wiley: New York, 1994; pp 379-426.
49. For the definition of the pair correlation function, for example, see: Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
50. Brugé, F.; Bernasconi, M.; Parrinello, M. J. Am. Chem. Soc. 1999, 121, 10883-10888.
51. Kidd, R.G. J. Magn. Reson. 1981, 45, 88-93.
52. Charges from natural population analysis (BP86/6-31G* level) for a single water molecule.
53. + using the BLYP functional see: Ramaniah, L.M.; Bernasconi, M.; Parrinello, M. J. Phys. Chem. 1999, 111, 1587-1591.
54. Also, a meaningful description of a solvens-separated ion pair would probably require a much longer simulation time, as the reorientation of solvated ions with respect to each other would happen on a larger time scale than a few picoseconds that can be simulated at present.
55. (a) Kaupp, M.; Malkina, O.L.; Malkin, V.G. J. Chem. Phys. 1997, 106, 9201-9212.
56. (b) Wilson, P.J.; Amos, R.D.; Handy, N.C. Phys. Chem. Chem. Phys. 2000, 2, 187-194.
57. 2O(1) as employed in ref 39.