Isomorphous substitution of Mn(II) into aluminophosphate zeotypes: A combined high-field ENDOR and DFT study

Journal of Physical Chemistry B

Volumn 106, Issue 30, 2002, Pages 7509-7519

  Arieli, D ^a   Delabie, A ^b   Vaughan, D E W ^c   Strohmaier, K G ^d   Goldfarb, D ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b UNIVERSITY OF LEUVEN   (Belgium)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

^d EXXONMOBIL UPSTREAM RESEARCH COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALUMINUM COMPOUNDS; ANISOTROPY; CHEMICAL BONDS; CRYSTALLOGRAPHY; MORPHOLOGY; OPTIMIZATION; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYSIS;

ZEOTYPE STRUCTURES;

MANGANESE;

EID: 0036703952     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020502u     Document Type: Article

References (74)

1. Wilson, S.T.; Lock, B.M.; Messina, C.A.; Cannan, T.R.; Flanigen, E.M. J. Am. Chem. Soc. 1982, 104, 1146-1147.
2. Szostak, R. Molecular Sieves. Principles of Synthesis and Identification; Van Nostrand Reinhold: New York, 1989.
3. Treacy, M.M.J.; Higgins, J.B. Collection of Simulated XRD Powder Patterns for Zeolites; Elsevier Science Publishing: Amsterdam, 2001.
4. Lock, B.M.; Messina, C.A.; Patton, R.L.; Gajek; R.T.; Carman, T.R.; Flanigen, E.M. J. Am. Chem. Soc. 1984, 106, 6092-6093.
5. Pyke, D.R.; Whitney, P.; Houghton, H. Appl. Catal. 1985, 18, 173-190.
6. Flanigen, B.M.; Patton, R.L.; Wilson, S.T. In Innovations in Zeolite Material Science; Grobet, P.J., Mortier, W.J., Vansant, E.F., Schulz-Ekloff, G., Eds.; Studies in Surface Science and Catalysis 37; Elsevier Science Publishers: Amsterdam, 1988; p 13.
7. Wilson, S.T.; Flanigen, E.M. In Zeolite Synthesis; Occelli, M.L., Robson, H.E., Eds; American Chemical Society Symposium Series; American Chemical Society: Washington, DC, 1989; p 329.
8. Bu, X.; Feng, P.; Stucky, G.D. Science 1997, 278, 2080-2085.
9. Hartmann, M.; Kevan, L. Chem. Rev. 1999, 99, 635-663.
10. Flanigen, E.M.; Lock, B.M.; Patton, R.L.; Wilson, S.T. In New Developments in Zeolite Science and Technology; Proceedings of the 7th International Zeolite Conference, Tokyo, 1986; Murkami, Y., Lijima, A., Ward, J.W., Eds.; Kodansha Ltd.: Tokyo and Elsevier Science Publishers: Amsterdam, 1986; p 103.
11. Weckhuysen, B.M.; Ramachandra, R.R.; Martens, J.A.; Schoonheydt, R.A. Eur. J. Inorg. Chem. 1999, 565-577.
12. Bordiga, S.; Ruzzoni, R.; Geobaldo, F.; Lamberti, C.; Giamello, E.; Zecchina, A.; Leofanti, G.; Petrini, G.; Tozzola, G.; Vlaic, G. J. Catal. 1996, 158, 486-501.
13. Thomas, J.M. Angew. Chem., Int. Ed. 1999, 38, 3588-3628.
14. Kurreck, H.; Kirste, B.; Lubitz, W. Electron Nuclear Double Resonance Spectroscopy of Radicals in Solution; VCH Publishers: New York, 1988.
15. Gemperle, C.; Schweiger, A. Chem. Rev. 1991, 91, 1491-1505.
16. Goldfarb, D.; Bernardo, M.; Strohmaier, K.G.; Vaughan, D.E.W.; Thomann, H.; Poluektov, O.G.; Schmidt, J. J. Am. Chem. Soc. 1996, 118, 4665-4671.
17. Bellew, B.F.; Halkides, C.J.; Gerfen, G.J.; Griffin, R.G.; Singel, D.J. Biochemistry 1996, 35, 12186-12193.
18. Groenen, E.J.J.; Canters, G.W.; Nar, H.; Coremans, J.W.A.; Poluektov, O.G.; Messerschmidt, A. J. Am. Chem. Soc. 1996, 118, 12141-12153.
19. Arieli, D.; Vaughan, D.E.W.; Strohmaier, K.G.; Goldfarb, D. J. Am. Chem. Soc. 1999, 121, 6028-6032.
20. Arieli, D.; Delabie, A.; Groothaert, M.; Pierloot, K.; Goldfarb, D. J. Phys. Chem. B, in press.
21. Saner, J. Chem. Rev. 1989, 89, 199-255.
22. Jensen, F. Introduction to Computational Chemistry; John Wiley and Sons: New York, 1999.
23. Kohn, W.; Becke, A.D.; Parr, R.G.D. Phys. Chem. 1996, 100, 12974-12980.
24. Koch, W.; Holthausten, M.C. A Chemist'S Guide to Density Functional Theory; Wiley-VCH: New York, 2000.
25. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71-82.
26. Carl, P.J.; Isley, S.L.; Larsen, S.C. J. Phys. Chem. A 2001, 105, 4563-4573.
27. Munzarova, M.; Kaupp, M. J. Phys. Chem. A 1999, 103, 9966-9983.
28. Larsen, S.C. J. Phys. Chem. A 2001, 105, 8333-8338.
29. Neese, F. J. Phys. Chem. A 2001, 105, 4290-4299.
30. Kramer, G.J.; de Man, A.J.M.; van Santen, R.A. J. Am. Chem Soc. 1995, 113, 6435-6441.
31. Pierloot, K.; Delabie, A.; Ribbing, C.; Verberckmoes, A.A.; Schoonheydt, R. J. Phys. Chem. B 1998, 102, 10789-10798.
32. Delabie, A.; Pierloot, K.; Groothaert, M.H.; Weckhuysen, B.M.; Schoonheydt, R. Microporous Mesoporous Mater. 2000, 37, 209-222.
33. Pierloot, K.; Delabie, A.; Groothaert, M.H.; Schoonheydt, R. Phys. Chem. Chem. Phys. 2001, 11, 2174-2183.
34. Cheng, H.Y.; Yang, E.; Lai, C.J.; Chao, K.J.; Wei, A.C.; Lee, J.F. J. Phys. Chem. B 2000, 104, 4195-4203.
35. Cheng, H.Y.; Yang, E.; Chao, K.J.; Wei, A.C.; Liu, P.H. J. Phys. Chem. B 2000, 104, 10293-10297.
36. Wilson, S.T.; Lok, B.M.; Flanigen, E.M. U.S. Patent 4310440, 1982.
37. Gromov, I.; Krymov, V.; Manikandan, P.; Arieli, D.; Goldfarb, D. J. Magn. Reson. 1999, 139, 8-17.
38. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
39. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
40. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37.
41. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
42. Ricca, A.; Bauschlicher, C.W., Jr. Theor. Chem. Acta 1995, 92, 123.
43. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
44. Perdew, J.P. Phys. Rev. B 1986, 33, 8822.
45. Von Lons, J.; Schultz, H. Acta Crystallogr. 1967, 23, 434-436.
46. Richardson, J.W.; Pluth, J.J.; Smith, J.V. Acta Crystallogr. B 1989, 44, 367-373.
47. 4-20. See further discussion later in this work.
48. ADF 2.2. Department of Theoretical Chemistry, Vrije Universiteit: Amsterdam Baerends. See: Te Velde, G.; Bickelhaupt, F.M.; Baerends, E.J.; Fonseca Guerra, C.; Van Gisbergen, S.J.A.; Snijders, J.G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
49. Relevant documentation can be downloaded from http://www.esr.ethz.ch/.
50. Vardi, R.; Bernardo, M.; Thomann, H.; Strohmaier, K.G.; Vaughan, D.E.W.; Goldfarb, D. J. Magn. Reson. 1997, 126, 229-241.
51. Reed, G.H.; Markham, D. Biological Magnetic Resonance; Berliner, L.J., Reuben, J., Eds.; Plenum Press: 1984; Vol. 6, pp 73-142.
52. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Calderon Press: Oxford, 1970; pp 436-442.
53. Levi, Z.; Raitsimring, A.M.; Goldfarb, D. J. Phys. Chem. 1991, 95, 7830-7838.
54. Olender, Z.; Goldfarb, D.; Batista, J. J. Am. Chem. Soc. 1993, 115, 1106-1114.
55. Abragam, A.; Bleaney, B. Electron Paramagnetic Resonance of Transition Ions; Calderon Press: Oxford, 1970; p 440.
56. De Vos, D.E.; Weckhuysen, B.M.; Bein, T. J. Am. Chem. Soc. 1996, 118, 9615-9622.
57. Arieli, D.; Vaughan, D.E.W.; Strohmaier, K.G.; Thomann, H.; Bernardo, M.; Goldfarb, D. Magn. Reson. Chem. 1999, 37, S43-S54.
58. Schweiger, A.; Jeschke, G. Principles of Pulse Electron Paramagnetic Resonance; Oxford University Press: New York, 2001.
59. Epel, B.; Poppl, A.; Manikandan, P.; Vega, S.; Goldfarb, D. J. Magn. Resort. 2001, 148, 388-397.
60. Tan, X.; Bernardo, M.; Thomann, H.; Scholes, C.P. J. Chem. Phys. 1992, 98, 5147-5157.
61. Blackwell, C.S.; Patton, R.L. J. Phys. Chem. 1984, 88, 6135-6139.
62. Blackwell, C.S.; Patton, R.L. J. Phys. Chem. 1988, 92, 3965-3970.
63. Baerlocher, C.; Meier, W.M. Helv. Chim. Acta 1969, 52, 1853-1860.
64. Interactions with protons from further template molecules are negligibly small as the size of the unit cell is 9 Å, and the distance between our Mn T site and such protons is larger than 8 Å.
65. 3 fragment around any of the lab axes.
66. Munzarova, M.; Kaupp, M. J. Phys. Chem. B 2001, 105, 12644-12652.
67. Munzarova, M.; Kubacek, P.; Kaupp, M. J. Am. Chem. Soc. 2000, 122, 11900-11913.
68. zz.
69. Bennett, J.M.; Cohen, J.P.; Flanigen, E.M.; Pluth, J.J.; Smith, J.V. In Intrazeolite Chemistry; American Chemical Society: Washington, DC, 1983; p 109.
70. Cora, F.; Catlow, R.A. J. Phys. Chem. B 2001, 105, 10278-10281.
71. Pluth, J.J.; Smith, J.V.; Richardson, W., Jr. J. Phys. Chem. 1988, 92, 2734-2738.
72. Rodriguez-Santiago, L.; Sierka, M.; Branchandell, V.; Sodupe, M.; Sauer, J. J. Am. Chem. Soc. 1998, 120, 1545-1551.
73. Silhan, M.; Nachtigallova, D.; Nachitgall, P. Phys. Chem. Chem. Phys. 2001, 3, 4791-4795.
74. Zenonos, C.; Beale, A.; Sankar, G.; Lewis, D.W.; Thomas, J.M.; Richard, C.; Catlow, A. In Zeolites and Mesoporous Materials; Proceedings of the 13th International Zeolite Conference, Montpellier; Galarneau, A., Di Renzo, F., Fajula, F., Védrine, J., Eds.; Elsevier Science Publishers: Amsterdam, 2001.