A theoretical study of 51V electric field gradient tensors in pyrovanadates and metavanadates

Applied Magnetic Resonance

Volumn 32, Issue 4, 2007, Pages 691-708

  Lo, A Y H ^a   Hanna, J V ^b   Schurko, Robert W ^a  

^a UNIVERSITY OF WINDSOR   (Canada)

^b AUSTRALIAN NUCLEAR SCIENCE AND TECHNOLOGY ORGANISATION   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 47849083266     PISSN: 09379347     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00723-007-0045-9     Document Type: Article

References (101)

1. Hagrman, P.J., Finn, R.C., Zubieta, J.: Solid State Sci. 3, 745-774 (2001)
2. Blasco, T., Nieto, J.M.L.: Appl. Catal. A 157, 117-142 (1997)
3. Busca, G., Lietti, L., Ramis, G., Berti, F.: Appl. Catal. B 18, 1-36 (1998)
4. Livage, J., Gharbi, N., Leroy, M.C., Michaud, M.: Mater. Res. Bull. 13, 1117-1124 (1978)
5. Livage, J.: Chem. Matter. 3, 578-593 (1991)
6. Blasco, T., Nieto, J.M.L., Dejoz, A., Vazquez, M.I.: J. Catal. 157, 271-282 (1995)
7. Rehder, D., Pessoa, J.C., Geraldes, C., Castro, M., Kabanos, T., Kiss, T., Meier, B., Micera, G., Pettersson, L., Rangel, M., Salifoglou, A., Turel, I., Wang, D.R.: J. Biol. Inorg. Chem. 7, 384-396 (2002)
8. Thompson, K.H., McNeill, J.H., Orvig C.: Chem. Rev. 99, 2561-2571 (1999)
9. Pistoia, G., Wang, G., Zane, D.: Solid State Ionics 76, 285-290 (1995)
10. Amarilla, J.M., Casai, B., Ruizhitzky, E.: J. Mater. Chem. 6, 1005-1011 (1996)
11. Gopal, R., Calvo, C.: Can. J. Chem. 51, 1004-1009 (1973)
12. Gopal, R., Calvo, C.: Acta Crystallogr. Sect. B: Struct. Sci. 30, 2491-2493 (1974)
13. Au, P.K.L., Calvo, C.: Can. J. Chem. 45, 2297-2302 (1967)
14. Trunov, V.K., Velikodnyi, I.A., Murashova, E.V., Zhuravlev, V.D.: Dokl. Akad. Nauk SSSR 270, 886-887 (1983)
15. Murashova, E.V., Velikodnyi, Y.A., Trunov, V.K.: Zh. Neorg. Khim. 34, 1388-1392 (1989)
16. Krishnamachari, N., Calvo, C.: Can. J. Chem. 49, 1629-1637 (1971)
17. Gopal, R., Calvo, C.: Can. J. Chem. 49, 3056-3059 (1971)
18. Sleight, A.W., Chen, H.Y., Ferretti, A., Cox, D.E.: Mater. Res. Bull. 14, 1571-1581 (1979)
19. Shannon, R.D., Calvo, C.: Can. J. Chem. 51, 265-273 (1973)
20. Marumo, F., Isobe, M., Iwai, S., Kondo, Y.: Acta Crystallogr. Sect. B: Struct. Sci. 30, 1628-1630 (1974)
21. Garnie, M., Piffard, Y., Tournoux, M.: Can. J. Chem. 52, 3539-3543 (1974)
22. Wyckoff, R.W.G.: Crystal Structures, vol. 2, pp. 430-431. Interscience, New York (1963)
23. Kato, K., Takayama, E.: Acta Crystallogr. Sect. B: Struct. Sci. 40, 102-105 (1984)
24. Ng, H.N., Calvo, C.: Can. J. Chem. 50, 3619-3624 (1972)
25. Yao, T., Oka, Y., Yamamoto, N.: Inorg. Chim. Acta 238, 165-168 (1995)
26. Bouloux, J.C., Perez, G., Galy, J.: Bull. Soc. Fr. Mineral. Cristallogr. 95, 130-133 (1972)
27. Perez, G., Frit, B., Bouloux, J.C., Galy, J.: C. R. Acad. Sci. Ser. C 270, 952-953 (1970)
28. Andreetti, G.D., Calestani, G., Montenero, A., Bettinelli, M.: Z. Kristallogr. 168, 53-58 (1984)
29. Jordan, B.D., Calvo, C.: Can. J. Chem. 52, 2701-2704 (1974)
30. Karpov, O.G., Simonov, M.A., Krasnenko, T.I., Zabara, O.A.: Kristallografiya 34, 1392-1395 (1989)
31. Pyykko, P.: Mol. Phys. 99, 1617-1629 (2001)
32. Le Coustumer, L.R., Taouk, B., Lemeur, M., Payen, E., Guelton, M., Grimblot, J.: J. Phys. Chem. 92, 1230-1235 (1988)
33. Taouk, B., Guelton, M., Grimblot, J., Bonnelle, J.P.: J. Phys. Chem. 92, 6700-6705 (1988)
34. Eckert, H., Wachs, I.B.: J. Phys. Chem. 93, 6796-6805 (1989)
35. Lapina, O.B., Mastikhin, V.M., Shubin, A.A., Krasilnikov, V.N., Zamaraev, K.I.: Prog. Nucl. Magn. Reson. Spectrosc. 24, 457-525 (1992)
36. Das, N., Eckert, H., Hu, H.C., Wachs, I.E., Walzer, J.F., Feher, F.J.: J. Phys. Chem. 97, 8240-8243 (1993)
37. Chary, K.V.R., Kishan, G.: J. Phys. Chem. 99, 14424-14429 (1995)
38. Blasco, T., Nieto, J.M.L.: Colloids Surf. A 115, 187-193 (1996)
39. Gheorghe, C., Gee, B.: Chem. Mater. 12, 682-685 (2000)
40. Lapina, O.B., Khabibulin, D.F., Shubin, A.A., Bondareva, V.M.: J. Mol. Catal. A: Chem. 162, 381-390 (2000)
41. Lapina, O.B., Bodart, P.R., Amoureux, J.P., in: Fraissard, J., Lapina, O. (eds.) Magnetic Resonance in Colloid and Interface Science. NATO Science Series II: Mathematics, Physics, Chemistry, vol. 76, pp. 355-363. Kluwer Academic, Dordrecht (2002)
42. Grasser, S., Haessner, C., Koehler, K., Lefebvre, F., Basset, J.-M.: Phys. Chem. Chem. Phys. 5, 1906-1911 (2003)
43. Gee, B.A., Wong, A.: J. Phys. Chem. B 107, 8382-8387 (2003)
44. Pooransingh, N., Pomerantseva, E., Ebel, M., Jantzen, S., Rehder, D., Polenova, T.: Inorg. Chem. 42, 1256-1266 (2003)
45. Nielsen, U.G., Topsoe, N.-Y., Brorson, M., Skibsted, J., Jakobsen, H.J.: J. Am. Chem. Soc. 126, 4926-4933 (2004)
46. Andronenko, S.I., Dmitrieva, L.V., Molodchenko, N.G., Moskalev, V.V., Zoni, Z.N.: Fiz. Tverd. Tela 21, 914-916 (1979)
47. Hayashi, S., Hayamizu, K.: Bull. Chem. Soc. Jpn. 63, 961-963 (1990)
48. Davis, J., Tinet, D., Fripiat, J.J., Amarilla, J.M., Casal, B., Ruizhitzky, E.: J. Mater. Res. 6, 393-400 (1991)
49. Skibsted, J., Nielsen, N.C., Bildsoe, H., Jakobsen, HJ.: J. Am. Chem. Soc. 115, 7351-7362 (1993)
50. Skibsted, J., Jacobsen, C.J.H., Jakobsen, H.J.: Inorg. Chem. 37, 3083-3092 (1998)
51. Bodart, P.R., Dumazy, Y., Amoureux, J.P., Fernandez, C.: Magn. Reson. Chem. 37, 223-226 (1999)
52. Nielsen, U.G., Jakobsen, H.J., Skibsted, J.: Inorg. Chem. 39, 2135-2145 (2000)
53. Nielsen, U.G., Jakobsen, H.J., Skibsted, J.: J. Phys. Chem. B 105, 420-429 (2001)
54. Nielsen, U.G., Boisen, A., Brorson, M., Jacobsen, C.J.H., Jakobsen, H.J., Skibsted, J.: Inorg. Chem. 41, 6432-6439 (2002)
55. Nielsen, U.G., Jakobsen, H.J., Skibsted, J.: Solid State Nucl. Magn. Reson. 23, 107-115 (2003)
56. Marichal, C., Kempf, J.Y., Maigret, B., Hirschinger, J.: Solid State Nucl. Magn. Reson. 8, 33-46 (1997)
57. Huang, W.L., Todaro, L., Francesconi, L.C., Polenova, T.: J. Am. Chem. Soc. 125, 5928-5938 (2003)
58. Schwarz, K.: J. Solid State Chem. 176, 319-328 (2003)
59. Schwarz, K., Blaha, P.: Comput. Mater. Sci. 28, 259-273 (2003)
60. Petrilli, H.M., Blochl, P.E., Blaha, P., Schwarz, K.: Phys. Rev. B: Condens. Matter Mater. Phys. 57, 14690-14697 (1998)
61. Jager, B., Paluch, S., Wolf, W., Herzig, P., Zogal, O.J., Shitsevalova, N., Paderao, Y.: J. Alloys Compd. 383, 232-238 (2004)
62. Blaha, P., Schwarz, K., Faber, W., Luitz, J.: Hyperfine Interact. 126, 389-395 (2000)
63. Iglesias, M., Schwarz, K., Blaha, P., Baldomir, D.: Phys. Chem. Miner. 28, 67-75 (2001)
64. Zhou, B., Sherriff, B.L.: Am. Mineral. 89, 377-381 (2004)
65. Ravindran, P., Delin, A., James, P., Johansson, B., Wills, J.M., Ahuja, R., Eriksson, O.: Phys. Rev. B: Condens. Matter Mater. Phys. 59, 15680-15693 (1999)
66. Lalic, M.V., Mestnik-Filho, J., Carbonari, A.W., Saxena, R.N.: Solid State Commun. 125, 175-178 (2003)
67. Laskowski, R., Blaha, P., Schwarz, K.: Phys. Rev. B: Condens. Matter Mater. Phys. 67, 075102 (2003)
68. Devine, R.A.B., Dixon, J.M.: Phys. Rev. B 7, 4902-4907 (1973)
69. Body, M., Silly, G., Legein, C., Buzare, J.Y., Calvayrac, F., Blaha, P.: Chem. Phys. Lett. 424, 321-326 (2006)
70. Siegel, R., Hirschinger, J., Carlier, D., Menetrier, M., Delmas, C.: Solid State Nucl. Magn. Reson. 23, 243-262 (2003)
71. Truflandier, L., Paris, M., Payen, C., Boucher, F.: J. Phys. Chem. B 110, 21403-21407 (2006)
72. Hansen, M.R., Madsen, G.K.H., Jakobsen, H.J., Skibsted, J.: J. Phys. Chem. B 110, 5975-5983 (2006)
73. Bryant, P.L., Harwell, C.R., Wu, K., Fronczek, F.R., Hall, R.W., Butler, L.G.: J. Phys. Chem. A 103, 5246-5252 (1999)
74. Willans, M.J., Schurko, R.W.: J. Phys. Chem. B 107, 5144-5161 (2003)
75. Lo, A.Y.H., Bitterwolf, T.E., Macdonald, C.L.B., Schurko, R.W.: J. Phys. Chem. A 109, 7073-7087 (2005)
76. Widdifield, C.M., Schurko, R.W.: J. Phys. Chem. A 109, 6865-6876 (2005)
77. Lewandowski, A.C., Wilson, T.M.: J. Comput. Phys. 129, 233-242 (1996)
78. Gee, B.A.: Solid State Nucl. Magn. Reson. 30, 171-181 (2006)
79. Stueber, D.: Concepts Magn. Reson. A 28, 347-368 (2006)
80. Grant, C.V., Cope, W., Ball, J.A., Maresch, G.G., Gaffney, B.J., Fink, W., Britt, R.D.: J. Phys. Chem. B 103, 10627-10631 (1999)
81. Hermann, K., Witko, M., Druzinic, R.: Faraday Discuss. 114, 53-66 (1999)
82. Vorotilova, L.S., Dmitrieva, L.V., Lavrov, S.A., Shchegolev, B.F.: Phys. Solid State 44, 1864-1868 (2002)
83. Becke, A.D.: Phys. Rev. A: At. Mol. Opt. Phys. 38, 3098-3100 (1988)
84. Becke, A.D.: J. Chem. Phys. 98, 5648-5652 (1993)
85. Lee, C., Yang, W., Parr, R.G.: Phys. Rev. B: Condens. Matter Mater. Phys. 37, 785-789 (1988)
86. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A. Jr., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.M., 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., Raduck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., 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., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., Pople, J.A: Gaussian 98, Revision A.9. Gaussian Inc., Pittsburgh, Pa. (1998)
87. Huzinaga, S., Andzelm, J., in: Huzinaga, S. (ed.) Gaussian Basis Sets for Molecular Calculations, pp. 124-134. Elsevier, New York (1984)
88. Michalak, A., Witko, M., Hermann, K.: Surf. Sci. 375, 385-394 (1997)
89. Zhang, L., Chen, Z.D.: Chem. Phys. Lett. 345, 353-360 (2001)
90. Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., Payne, M.C.: Z. Kristallogr. 220, 567-570 (2005)
91. Strohmeier, M., Barich, D.H., Grant, D.M., Miller, J.S., Pugmire, R.J., Simons, J.: J. Phys. Chem. A 110, 7962-7969 (2006)
92. Strohmeier, M., Grant, D.M.: J. Am. Chem. Soc. 126, 966-977 (2004)
93. Strohmeier, M., Stueber, D., Grant, D.M.: J. Phys. Chem. A 107, 7629-7642 (2003)
94. Stueber, D., Grant, D.M.: Solid State Nucl. Magn. Reson. 22, 439-457 (2002)
95. Stueber, D., Grant, D.M.: J. Am. Chem. Soc. 124, 10539-10551 (2002)
96. Stueber, D., Guenneau, F.N., Grant, D.M.: J. Chem. Phys. 114, 9236-9243 (2001)
97. Stueber, D., Orendt, A.M., Facelli, J.C., Parry, R.W., Grant, D.M.: Solid State Nucl. Magn. Reson. 22, 29-49 (2002)
98. Barich, D.H., Clawson, J.S., Stueber, D., Strohmeier, M., Pugmire, R.J., Grant, D.M.: J. Phys. Chem. A 106, 11375-11379 (2002)
99. Clawson, J.S., Anderson, K.L., Pugmire, R.J., Grant, D.M.: J. Phys. Chem. A 108, 2638-2644 (2004)
100. di Fiori, N., Orendt, A.M., Caputo, M.C., Ferraro, M.B., Facelli, J.C.: Magn. Reson. Chem. 42, S41-S47 (2004)
101. Orendt, A.M.: Magn. Reson. Chem. 44, 385-389 (2006)