The dynamics of hydrogen bonds and proton transfer in zeolites - Joint vistas from solid-state NMR and quantum chemistry

Topics in Catalysis

Volumn 9, Issue 3-4, 1999, Pages 163-180

  Koller, Hubert ^a   Engelhardt, Günter ^b   Van Santen, Rutger A ^c  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Acidity; Dynamics; Hydrogen bonds; Quantum chemical calculations; Solid state NMR; Zeolites

Indexed keywords

EID: 0033208298     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1019131126634     Document Type: Article

References (133)

1. (a) P.B. Weisz and V.J. Frilett, J. Phys. Chem. 64 (1960) 382;
2. (b) N.Y. Chen, W.E. Garwood and F.G. Dwyer, Shape Selective Catalysis in Industrial Applications (Dekker, New York, 1989);
3. P.R. Pujadó, J.A. Rabó, G.J. Antos and S.A. Gembicki, Catalysis Today 13 (1992) 113;
4. J.M. Thomas, Angew. Chem. Int. Ed. Engl. 33 (1994) 913;
5. (e) M.E. Davis, Acc. Chem. Res. 26 (1993) 111.
6. A. Corma, Chem. Rev. 95 (1995) 559.
7. W.F. Hölderich, J. Röseler, G. Heitmann and A.T. Liebens, Catalysis Today 37 (1997) 353.
8. J.F. Haw, J.B. Nicholas, T. Xu, L.W. Beck and D.B. Ferguson, Acc. Chem. Res. 29 (1996) 259.
9. (a) J.A. Rabö and G.J. Gajda, Catal. Rev. Sci. Eng. 31 (1990) 385;
10. (b) G.J. Gajda and J.A. Rabó, ASI on Acidity and Basicity of Solids: Theory, Assessment and Utility, Nice, 1993.
11. W.J. Mortier, J. Sauer, J.A. Lercher and H. Noller, J. Phys. Chem. 88 (1984) 905.
12. (a) J. Sauer, in: Modelling of Structure and Reactivity in Zeolites, ed. C.R.A. Catlow (Academic Press, New York, 1992) p. 183;
13. (b) J. Sauer, Stud. Surf. Sci. Catal. 84 (1994) 2039.
14. M. Brändie and J. Sauer, J. Am. Chem. Soc. 120 (1998) 1556.
15. H.V. Brand, L.A. Curtiss and L.E. Iton, J. Phys. Chem. 97 (1993) 12773.
16. M.S. Stave and J.B. Nicholas, J. Phys. Chem. 99 (1995) 15046.
17. R.M. Barrer, Hydrothermal Chemistry of Zeolites (Academic Press, London, 1982).
18. J.B. Uytterhoeven, L.G. Christner and W.K. Hall, J. Phys. Chem. 69 (1965) 2117.
19. R.A. van Santen and G.J. Kramer, Chem. Rev. 95 (1995) 637.
20. P.A. Jacobs and J.B. Uytterhoeven, J. Chem. Soc. Faraday Trans. I 69 (1973) 359, 373.
21. P.A. Jacobs, Catal. Rev.-Sci. Eng. 24 (1982) 415.
22. E.M. Flanigen, in: Zeolite Chemistry and Catalyis, ACS Monograph 171, ed. J.A. Rabo (Am. Chem. Soc., Washington, DC, 1976).
23. H. Pfeifer, J. Chem. Soc. Faraday Trans. I 84 (1988) 3777.
24. J. Klinowski, Chem. Rev. 91 (1991) 1459.
25. D. Fenzke, M. Hunger and H. Pfeifer, J. Magn. Reson. 95 (1991) 477.
26. E. Brunner, J. Chem. Soc. Faraday Trans. 89 (1993) 165.
27. P.G. Clarke, K. Gosling, R.K. Harris and E.G. Smith, Zeolites 13 (1993) 388.
28. G. Engelhardt and D. Michel, High-Resolution Solid-State NMR of Silicates and Zeolites (Wiley, Chichester, 1987).
29. W.P.J.H. Jacobs, J.W. de Haan, L.J.M. van de Yen and R.A. van Santen, J. Phys. Chem. 97 (1993) 10394.
30. M. Hunger, M.W. Anderson and H. Pfeifer, Microporous Mater. 1 (1993) 17.
31. L.W. Beck, J.L. White and J.F. Haw, J. Am. Chem. Soc. 116 (1994) 9657.
32. E. Brunner, Catalysis Today 38 (1997) 361.
33. J.F. Haw, T. Xu, J.B. Nicholas and P.W. Goguen, Nature 389 (1997) 832.
34. U. Eichler, M. Brändie and J. Sauer, J. Phys. Chem. 101 (1997) 10035.
35. R. Car and M. Parinello, Phys. Rev. Lett. 55 (1985) 2471.
36. G.J. Kramer, A.J.M. de Man and R.A. van Santen, J. Am. Chem. Soc. 113 (1991) 6435.
37. K.P. Schröder, J. Sauer, M. Leslie, C.R.A. Catlow and J.M. Thomas, Chem. Phys. Lett. 188 (1992) 320.
38. P. Sarv, T. Tuherm, E. Lippmaa, K. Keskinen and A. Root, J. Phys. Chem. 99 (1995) 13763.
39. M. Hunger, Solid State NMR 6 (1996) 1.
40. J. Sauer, M. Sierka and F. Haase, in: Transition State Modelling of Catalysis in Computational Chemistry, ACS Symp. Ser., eds. K. Morokuma and D.G. Truklar (ACS, Washington), in press.
41. T. Baba, N. Komatsu, Y. Ono and H. Sugisawa, J. Phys. Chem. B 102 (1998) 804.
42. L. Pauling, J. Am. Chem. Soc. 51 (1929) 1010.
43. (a) S.L. Meisel, J.P. McCullogh, C.H. Lechthaler and P.B. Weisz, CHEMTECH 6 (1976) 86;
44. (b) C.D. Chang, Hydrocarbons from Methanol (Dekker, New York, 1983).
45. L. Smith, A.K. Cheetham, R.E. Morris, L. Marchese, J.M. Thomas, P.A. Wright and J. Chen, Science 271 (1996) 799.
46. M. Krossner and J. Sauer, J. Phys. Chem. 100 (1996) 6199.
47. (a) J. Sauer, Science 271 (1996) 774;
48. (b) V. Termath, F. Haase, J. Sauer, J. Hutter and M. Parrinello, J. Am. Chem. Soc. 120 (1998) 8512.
49. M. Bonn, H.J. Bakker, K. Domen, C. Hirose, A.W. Kleyn and R.A van Santen, Catal. Rev., submitted.
50. R. Shah, J.D. Gale and M.C. Payne, J. Phys. Chem. B 101 (1997) 4787.
51. E. Nusterer, P.E. Blöchl and K. Schwarz, Chem. Phys. Lett. 253 (1996) 448.
52. F. Haase, J. Sauer and J. Hutter, Chem. Phys. Lett. 266 (1997) 397.
53. J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev. 94 (1994) 2095.
54. G.J. Kramer, R.A. van Santen, C.A. Emeis and A.K. Nowak, Nature 363 (1993) 529.
55. R.A. van Santen and J.W. Niemantsverdriet, Chemical Kinetics and Catalysis (Plenum Press, New York, 1995).
56. A.G. Pelmenschikov and R.A. van Santen, J. Phys. Chem. 97 (1993) 10678.
57. H. Ernst, D. Freude, T. Mildner and I. Wolf, Z. Phys. Chem. 189 (1995) 221.
58. D.B. Ferguson and J.F. Haw, Anal. Chem. 67 (1995) 3342.
59. E.J. Munson, A.A. Kheir, N.D. Lazo and J.F. Haw, J. Phys. Chem. 96 (1992) 7740.
60. F. Salehirad and M.W. Anderson, J. Catal. 164 (1996) 301.
61. J.L. White, L.W. Beck and J.F. Haw, J. Am. Chem. Soc. 114 (1992) 6182.
62. A.G. Stepanov, A.G. Maryasov, V.N. Romannikov and K.I. Zamaraev, Magn. Reson. Chem. 32 (1994) 16.
63. R.L. Portsmouth, M.J. Duer and L.F. Gladden, J. Chem. Soc. Faraday Trans. 91 (1995) 559.
64. V. Bosácek, J. Phys. Chem. 97 (1993) 10732.
65. L. Reven, J. Molec. Catal. 86 (1994) 447.
66. A. Seidel and B. Boddenberg, Z. Naturforsch. 50a (1994) 199.
67. E. Brunner, H. Pfeifer, T. Wutscherk and D. Zscherpel, Z. Phys. Chem. 178 (1992) 173.
68. C.P. Grey and B.S. Arun Kumar, J. Am. Chem. Soc. 117 (1995) 9071.
69. L.W. Beck, T. Xu, J.B. Nicholas and J.F. Haw, J. Am. Chem. Soc. 117 (1995) 11594.
70. M. Koch, E. Brunner, H. Pfeifer and D. Zscherpel, Chem. Phys. Lett. 228 (1994) 501.
71. H. Klein, H. Fuess and M. Hunger, J. Chem. Soc. Faraday Trans. 91 (1995) 1813.
72. J.F. Haw, M.B. Hall, A.E. Alvarado-Swaisgood, E. Munson, Z. Lin, L.W. Beck and T. Howard, J. Am. Chem. Soc. 116 (1994) 7308.
73. J. Jänchen, J.H.M.C. van Wolput, L.J.M. van de Yen, J.W. de Haan and R.A. van Santen, Catal. Lett. 39 (1996) 147.
74. C. Dybowski, J. Incl. Phenom. Molec. Recogn. Chem. 21 (1995) 113.
75. W.M. Shirley, C.A. Powers and J.S. Frye, Inorg. Chem. 30 (1991) 4182.
76. J. Šepa, R.J. Gorte, D. White, E. Kassab and M. Allavena, Chem. Phys. Lett. 262 (1996) 321.
77. I. Kustanovich, Z. Luz, S. Vega and A.J. Vega, J. Phys. Chem. 94 (1990) 3138.
78. A. Simon, L. Delmotte, J.M. Chezeau and L. Huve, Chem. Commun. (1997) 263.
79. V.M. Mastikhin, Coll. Surf. A 78 (1993) 143.
80. R.J. Gorte and D. White, Topics in Catalysis 4 (1997) 57.
81. C.T.W. Chu and C.D. Chang, J. Phys. Chem. 89 (1985) 1569.
82. E.G. Derouane and J.G. Fripiat, J. Phys. Chem. 91 (1987) 145.
83. P.J. O'Malley and J. Dwyer, Chem. Phys. Lett. 143 (1988) 97.
84. B. Berglund and R.W. Vaughan, J. Chem. Phys. 73 (1980) 2037.
85. C.M. Rohlfing, L.C. Allen and R. Ditchfield, J. Chem. Phys. 79 (1983) 4958.
86. R. Kaliaperumal, R.E.J. Sears, Q.W. Ni and J.E. Furst, J. Chem. Phys. 91 (1989) 7387.
87. G.A. Jeffrey and Y. Yeon, Acta Crystallogr. B42 (1986) 410.
88. H. Eckert, J.P. Yesinowski, L.A. Silver and E.M. Stolper, J. Phys. Chem. 92 (1988) 2055.
89. H. Rosenberger, G. Scheler and Yu.N. Moskvich, Magn. Reson. Chem. 27 (1989) 50.
90. R.K. Harris, P. Jackson, L.H. Merwin, B.J. Say and G. Hägele, J. Chem. Soc. Faraday Trans, 1 84 (1988) 3649.
91. U. Sternberg and E. Brunner, J. Magn. Reson. Ser. A 108 (1994) 142.
92. R. Ditchfield, J. Chem. Phys. 65 (1976) 3123.
93. M. Catti, G. Ferraris and A. Filhol, Acta Crystallogr. B33 (1977) 1223.
94. W.R. Busing and H.A. Levy, J. Chem. Phys. 26 (1957) 563.
95. G. Ferraris and M. Franchini-Angela, Acta Crystallogr. B28 (1972) 2572.
96. A. Novak, Structure and Bonding 18 (1974) 177.
97. H.D. Lutz, Structure and Bonding 69 (1988) 97.
98. H. Koller, Thesis, University of Stuttgart (1993).
99. R.L. Schmid, J. Felsche and G.J. McIntyre, Acta Crystallogr. C40 (1984) 733.
100. R.L. Schmid, J. Felsche and G.J. McIntyre, Acta Crystallogr. C41 (1985) 638.
101. H. Koller, G. Engelhardt and J. Felsche, Z. Anorg. Allg. Chem. 621 (1995) 301.
102. R. Eckman, J. Chem. Phys. 76 (1982) 2767.
103. C.I. Ratcliffe, J.A. Ripmeester and J.S. Tse, Chem. Phys. Lett. 120 (1985) 427.
104. F. Haase and J. Sauer, J. Am. Chem. Soc. 117 (1995) 3780.
105. S.R. Blaszkowski and R.A. van Santen, J. Phys. Chem. 99 (1995) 11728.
106. J.D. Gale, C.R.A. Catlow and J.R. Carruthers, Chem. Phys. Lett. 216 (1993) 155.
107. S. Bates and J. Dwyer, J. Mol. Struct. (THEOCHEM) 306 (1994) 57.
108. Z. Luz and A.J. Vega, J. Phys. Chem. 91 (1987) 374.
109. M. Hunger, D. Freude and H. Pfeifer, J. Chem. Soc. Faraday Trans. 87 (1991) 657.
110. F. Deng, Y. Yue and C. Ye, Solid State NMR 10 (1998) 151.
111. (a) P. Batamack, C. Dorémieux-Morin, R. Vincent and J. Fraissard, Chem. Phys. Lett. 180 (1991) 545;
112. (b) P. Batamack, C. Dorémieux-Morin, R. Vincent and J. Fraissard, J. Phys. Chem. 97 (1993) 9779.
113. G. Mirth, J.A. Lercher, M.W. Anderson and J. Klinowski, J. Chem. Soc. Faraday Trans. 86 (1990) 3039.
114. M.W. Anderson, P.J. Barrie and J. Klinowski, J. Phys. Chem. 95 (1991) 235.
115. M. Hunger, T. Horvath, G. Engelhardt and H.G. Karge, Stud. Surf. Sci. Catal. 94 (1995) 756.
116. M. Hunger and T. Horvath, J. Am. Chem. Soc. 118 (1996) 12302.
117. F. Haase and J. Sauer, J. Phys. Chem. 98 (1994) 3083.
118. J. Kotrla, D. Nachtigallová, L. Kubelková, L. Heeribout, C. Doremieux-Morin and J. Fraissard, J. Phys. Chem. B 102 (1998) 2454
119. J. Seelig, Quarterly Reviews of Biophysics 3 (1977) 353.
120. R.G. Barnes, Adv. Nucl. Quadrupole Reson. 1 (1974) 335.
121. K. Schmidt-Rohr and H.W. Spiess, Multidimensional Solid-State NMR and Polymers (Academic Press, London, 1994).
122. M. Hunger and T. Horvath, Ber. Bunsenges. Phys. Chem. 99 (1995) 1316.
123. A.J. Vega, J. Am. Chem. Soc. 110 (1988) 1049.
124. J. Šepa, R.J. Gorte, B.H. Suits and D. White, Chem. Phys. Lett. 289 (1998) 281.
125. J. Sepa and D. White, (1998), personal communication.
126. H. Ernst, D. Freude and I. Wolf, Chem. Phys. Lett. 212 (1993) 588.
127. D. Freude and J. Haase, NMR Basic Principles and Progress 29 (1993) 1.
128. C.P. Grey and A.J. Vega, J. Am. Chem. Soc. 117 (1995) 8232.
129. A.J. Vega and Z. Luz, J. Phys. Chem. 91 (1987) 365.
130. D. Fenzke, D. Freude, T. Fröhlich and J. Haase, Chem. Phys. Lett. 111 (1984) 171.
131. L.C. de Ménorval, W. Buckermann, F. Figueras and F. Fajula, J. Phys. Chem. 100 (1996) 465.
132. H. Koller, E.L. Meijer and R.A. van Santen, Solid State NMR 9 (1997) 167.
133. E. Nusterer, P.E. Blöchl and K. Schwarz, Angew. Chem. Int. Ed. Engl. 35 (1996) 175.