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Journal of the American Chemical Society

Volumn 123, Issue 31, 2001, Pages 7655-7667

A periodic DFT study of intramolecular isomerization reactions of toluene and xylenes catalyzed by acidic mordenite

(4) Rozanska, X a van Santen, R A a Hutschka, F b Hafner, J c

a EINDHOVEN UNIVERSITY OF TECHNOLOGY (Netherlands)

b TOTAL (France)

c UNIVERSITY OF VIENNA (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT);

CATALYSIS; ELECTROSTATICS; ISOMERIZATION; PROBABILITY DENSITY FUNCTION; XYLENE; ZEOLITES;

TOLUENE;

ACID; MORDENITE; TOLUENE; UNCLASSIFIED DRUG; XYLENE; ZEOLITE;

ARTICLE; CALCULATION; CATALYST; CHEMICAL ANALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY; ELECTRICITY; ISOMERISM; PROTON TRANSPORT; STEREOCHEMISTRY; TECHNIQUE; THEORY;

EID: 0034793497 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja0103795 Document Type: Article

Times cited : (116)

References (98)

1
- 0003886562
- Wiley: New York
- (1974) Zeolite Molecular Sieves, Structure, Chemistry and Use
- Breck, D.¹

2
- 0003965544
- Academic Press: New York
- (1978) Zeolite and Clay Minerals as Sorbents and Molecular Sieves
- Barrer, D.¹

3
- 0001121106
- (1992) Spectrochim. Acta , vol.48 A , pp. 293-312
- Jobic, H.¹

4
- 0033722687
- (2000) Chem. Rev. , vol.100 , pp. 2303-2405
- Fricke, R.¹ Kosslick, H.² Lischke, G.³ Richter, M.⁴

5
- 0000500837
- (1995) Chem. Rev. , vol.95 , pp. 637-660
- Van Santen, R.A.¹ Kramer, G.J.²

6
- 0003486269
- VCH Publishers: New York
- (1994) Molecular Transport and Reaction in Zeolites, Design and Application of Shape Selective Catalyst , pp. 173-193
- Chen, N.Y.¹ Degnan T.F., Jr.² Smith, C.M.³

7
- 0003868030
- Wiley-VCH: Weinheim
- (1997) Bandbook of Heterogeneous Catalysis
- Ertl, G.¹ Knözinger, H.² Weitkamp, J.³

8
- 0021366619
- (1984) Zeolites , vol.4 , pp. 202-213
- Csicsery, S.M.¹

9
- 0002024858
- (1989) J. Catal. , vol.118 , pp. 10-21
- Fraenkel, D.¹ Levy, M.²

10
- 0003486269
- VCH Publishers: New York
- (1994) Molecular Transport and Reaction in Zeolites, Design and Application of Shape Selective Catalyst , pp. 195-289
- Chen, N.Y.¹ Degnan T.F., Jr.² Smith, C.M.³

11
- 0028444702
- (1994) Microporous Mater. , vol.2 , pp. 297-411
- Venuto, P.B.¹

12
- 0001681856
- (1999) Appl. Catal. A , vol.181 , pp. 355-398
- Tsai, T.-C.¹ Liu, S.-B.² Wang, I.³

13
- 0003216112
- Binder, K., Ciccotti, A., Eds.; Italian Physical Society: Bologna, Chapter 7
- (1995) Proceeding of the Euroconference on Computer Simulation in Condensed Matter Physics and Chemistry Como 1995
- Frenkel, D.¹

14
- 0034628670
- (2000) J. Phys. Chem. B , vol.104 , pp. 941-948
- Schuring, D.¹ Jansen, A.P.J.² Van Santen, R.A.³

15
- 33751158666
- (1994) J. Phys. Chem. , vol.98 , pp. 8442-8452
- Smit, B.¹ Siepmann, J.I.²

16
- 0000924722
- (1995) Mol. Phys. , vol.85 , pp. 153-172
- Smit, B.¹

17
- 0001799827
- (1995) Nature , vol.374 , pp. 42-44
- Smit, B.¹ Maesen, T.L.M.²

18
- 0033627506
- (2000) Microporous Mesoporous Mater , vol.35-36 , pp. 315-326
- Schumacher, R.R.¹ Anderson, B.G.² Noordhoek, N.J.³ De Gauw, F.J.M.M.⁴ De Jong, A.M.⁵ De Voigt, M.J.A.⁶ Van Santen, R.A.⁷

19
- 84962468704
- (2000) Top. Catal. , vol.11-12 , pp. 55-60
- Kazansky, V.B.¹

20
- 0001380746
- (1991) J. Am. Chem. Soc. , vol.113 , pp. 6435-6441
- Kramer, G.J.¹ De Man, A.J.M.² Van Santen, R.A.³

21
- 0001147959
- (2000) Chem. Phys. Lett. , vol.318 , pp. 247-255
- Ugliengo, P.¹ Civalleri, B.² Zicovich-Wilson, C.M.³ Dovesi, R.⁴

22
- 0000604132
- (1998) J. Chem. Phys. , vol.109 , pp. 10379-10389
- Brändle, M.¹ Sauer, J.² Dovesi, R.³ Harrison, N.M.⁴

23
- 2342584964
- (1990) J. Phys. Chem. , vol.94 , pp. 2524-2534
- De Man, A.J.M.¹ Van Beest, B.M.W.² Leslie, M.³ Van Santen, R.A.⁴

24
- 1642317624
- (1996) J. Phys. Chem. , vol.100 , pp. 11043-11049
- Schröder, K.P.¹ Sauer, J.²

25
- 0030567352
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 3262-3268
- Lee, C.¹ Parrillo, D.J.² Gorte, R.J.³ Farneth, W.E.⁴

26
- 0001937386
- Geerlings, P., De Proft, F., Langenaeker, W., Eds.; VUB University Press: Brussels
- (1999) Density Functional Theory, a Bridge Between Chemistry and Physics , pp. 155-168
- Gourseot, A.¹ Arbuznikov, A.² Vasilyev, V.³

27
- 0034281796
- (2000) Microporous Mesoporous Mater , vol.39 , pp. 1-18
- Zhen, S.¹ Seff, K.²

28
- 0024621362
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 2052-2058
- Haw, J.F.¹ Richardson, B.R.² Oshiro, I.S.³ Lazo, N.D.⁴ Speed, J.A.⁵

29
- 0000932983
- (1989) J. Catal. , vol.119 , pp. 108-120
- Kazansky, V.B.¹ Senchenya, I.N.²

30
- 7744222204
- (1996) Acc. Chem. Res. , vol.29 , pp. 259-267
- Haw, J.F.¹ Nicholas, J.B.² Xu, T.³ Beck, L.W.⁴ Ferguson, D.B.⁵

31
- 0000641334
- (1998) React. Kinet. Catal. Lett. , vol.65 , pp. 145-152
- Paukshtis, E.A.¹ Malysheva, L.V.² Stepanov, V.G.³

32
- 0032484867
- (1998) J. Phys. Chem. A , vol.102 , pp. 982-989
- Boronat, M.¹ Viruela, P.² Corma, A.³

33
- 0033208437
- (1999) Top. Catal. , vol.9 , pp. 191-205
- Frash, M.V.¹ Van Santen, R.A.²

34
- 0041411367
- Truhlar, D. G., Morokuma, K., Eds.; ACS Symposium Series 721; American Chemical Society: Washington DC
- (1999) Transition State Modeling for Catalysis , pp. 358-367
- Sauer, J.¹ Sierka, M.² Haase, F.³

35
- 0034624725
- (2000) J. Phys. Chem. B , vol.104 , pp. 1944-1949
- Zygmunt, S.A.¹ Curtiss, L.A.² Zapol, P.³ Iton, L.E.⁴

36
- 0000559562
- (1991) J. Catal. , vol.129 , pp. 177-185
- Corma, A.¹ Sastre, E.²

37
- 0039701695
- (1999) Appl. Catal., A , vol.181 , pp. 347-354
- Halgeri, A.B.¹ Das, J.²

38
- 4243857152
- (1982) Bull. Soc. Chim. Fr. , vol.1-2
- Gnep, N.S.¹ Tejada, J.² Guisnet, M.³

39
- 0000942074
- (1969) J. Org. Chem. , vol.34 , pp. 3107-3112
- Lanewala, M.A.¹ Bolton, A.P.²

40
- 49049141387
- (1982) J. Catal. , vol.76 , pp. 418-432
- Young, L.B.¹ Butter, S.A.² Kaeding, W.W.³

41
- 0033627496
- (2000) Microporous Mesoporous Mater , vol.35-36 , pp. 47-59
- Guisnet, M.¹ Gnep, N.S.² Morin, S.³

42
- 0003296327
- Truhlar, D. G., Morokuma K., Eds.; ACS Symposium Series 721; American Chemical Society: Washington DC, Chapter 20
- (1999) Transition State Modeling for Catalysis
- Blaszkowsky, S.R.¹ Van Santen, R.A.²

43
- 0003222184
- In press
- J. Catal.
- Rozanska, X.¹ Saintigny, X.² Van Santen, R.A.³ Hutschka, F.⁴

44
- 33846081971
- (1995) J. Mol. Catal. A , vol.100 , pp. 75-85
- Corma, A.¹ Sastre, G.² Viruela, P.M.³

45
- 0001898274
- (1993) J. Catal. , vol.139 , pp. 24-33
- Mirth, G.¹ Cejka, J.² Lercher, J.A.³

46
- 0001579777
- (1994) J. Catal. , vol.147 , pp. 199-206
- Mirth, G.¹ Lercher, J.A.²

47
- 35949007146
- (1993) Phys. Rev. B , vol.48 , pp. 13115-13126
- Kresse, G.¹ Hafner, J.²

48
- 27744460065
- (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
- Kresse, G.¹ Hafner, J.²

49
- 0030190741
- (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
- Kresse, G.¹ Furthmüller, J.²

50
- 2442537377
- (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmüller, J.²

51
- 0001487929
- (1998) Phys. Chem. B , vol.102 , pp. 5573-5580
- Jeanvoine, Y.¹ Àngyàn, J.² Kresse, G.³ Hafner, J.⁴

52
- 0001621429
- (1999) J. Chem. Phys. , vol.111 , pp. 7537-7545
- Benco, L.¹ Demuth, T.² Hafner, J.³ Hafner, J.⁴ Hutschka, F.⁵

53
- 0001155223
- (2000) Chem. Phys. Lett. , vol.324 , pp. 373-380
- Benco, L.¹ Demuth, T.² Hafner, J.³ Hutschka, F.⁴

54
- 0034682387
- (2000) J. Phys. Chem. B , vol.104 , pp. 4593-4607
- Demuth, T.¹ Hafner, J.² Benco, L.³ Toulhoat, H.⁴

55
- 0000040243
- (1998) J. Phys. Chem. B , vol.102 , pp. 7307-7310
- Jeanvoine, Y.¹ Ángyàn, J.² Kresse, G.³ Hafner, J.⁴

56
- 0035826469
- (2001) J. Chem. Phys. , vol.114 , pp. 6327-6334
- Benco, L.¹ Demuth, T.² Hafner, J.³ Hutschka, F.⁴ Toulhoat, H.⁵

57
- 0035250577
- (2001) J. Chem. Phys. , vol.114 , pp. 3703-3712
- Demuth, T.¹ Benco, L.² Hafner, J.³ Toulhoat, H.⁴ Hutschka, F.⁵

58
- 0034801472
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 2799-2809
- Vos, A.M.¹ Rozanska, X.² Schoonheydt, R.A.³ Van Santen, R.A.⁴ Hutschka, H.⁵ Hafner, J.⁶

59
- 0001712307
- (1952) J. Chem. Soc. , vol.2 , pp. 1561-1571
- Barrer, R.M.¹ White, E.A.D.²

60
- 84914191346
- (1961) Kristallogr. , vol.115 , pp. 439-450
- Meier, W.M.Z.¹

61
- 0028195408
- (1994) Am. Miner. , vol.79 , pp. 175-184
- Rouse, R.C.¹ Peacor, D.R.²

62
- 26144450583
- (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

63
- 23244460838
- (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
- Perdew, J.P.¹ Chevary, J.A.² Voksko, S.H.³ Jackson, K.A.⁴ Pedersen, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

64
- 2842565972
- (1996) Phys. Rev. B , vol.54 , pp. 16533-16539
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

65
- 4243943295
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

66
- 0003147053
- note

67
- 0028763270
- (1994) J. Phys. Condens. Matter. , vol.6 , pp. 8245-8257
- Kresse, G.¹ Hafner, J.²

68
- 0029254909
- (1995) Surf. Sci. , vol.324 , pp. 305-337
- Mills, G.¹ Jónsson, H.² Schenter, G.K.³

69
- 0041622197
- (1999) Chem. Phys. Lett. , vol.311 , pp. 185-192
- Ciobica, I.M.¹ Fréchard, F.² Van Santen, R.A.³ Kleyn, A.W.⁴ Hafner, J.⁵

70
- 0034643463
- (2000) J. Phys. Chem. B , vol.104 , pp. 3364-3369
- Ciobica, I.M.¹ Fréchard, F.² Van Santen, R.A.³ Kleyn, A.W.⁴ Hafner, J.⁵

71
- 37549004997
- (1994) Chem. Phys. Lett. , vol.229 , pp. 175-180
- Kristyan, S.¹ Pulay, P.²

72
- 0348060522
- (1994) Chem. Rev. , vol.94 , pp. 2095-2160
- Sauer, J.¹ Ugliengo, P.² Garrone, E.³ Saunders, V.R.⁴

73
- 0002548086
- (1999) J. Comput. Chem. , vol.20 , pp. 12-22
- Lein, M.¹ Dobson, J.F.² Gross, E.K.U.³

74
- 0000865852
- (1999) J. Phys. Chem. B , vol.103 , pp. 6886-6890
- Pelmenschikov, A.¹ Leszczynski, J.²

75
- 0002547439
- (1998) J. Catal. , vol.174 , pp. 88-97
- Deka, R.C.¹ Vetrivel, R.²

76
- 0033208208
- (1999) Topics Catal. , vol.9 , pp. 225-234
- Deka, R.C.¹ Vetrivel, R.² Miyamoto, A.³

77
- 0033926446
- (2000) Ind. Eng. Chem. Res. , vol.39 , pp. 2127-2131
- Ruthven, D.M.¹

78
- 33751158676
- (1994) J. Phys. Chem. , vol.98 , pp. 12345-12360
- Klein, H.¹ Kirschhoch, C.² Fuess, H.³

79
- 77956919802
- Weitkamp, H. G., Karge, H., Pfeifer, H., Hölderich, W., Eds.; Elsevier Science: Amsterdam
- (1994) Zeolites and Related Microporous Materials, State of the Art 1994 , pp. 1375-1394
- Haag, W.O.¹

80
- 0003865017
- Plenum Press: New York
- (1995) Chemical Kinetics and Catalysis
- Van Santen, R.A.¹ Niemanstverdriet, J.W.²

81
- 0001553992
- (1978) J. Catal. , vol.51 , pp. 338-344
- Cortes, A.¹ Corma, A.²

82
- 0001274720
- (1993) J. Catal. , vol.141 , pp. 548-565
- Beschmann, K.¹ Riekert, L.²

83
- 37049102699
- (1978) J. Chem. Soc., Faraday Trans. 2 , vol.74 , pp. 367-379
- Bezuz, A.A.¹ Kiselev, A.G.² Loptakin, A.A.³ Quang Du, P.⁴

84
- 0000342099
- (1983) J. Chem. Phys. , vol.79 , pp. 416-421
- Meinander, N.¹ Tabisz, G.C.²

85
- 0000045773
- (1999) Langmuir , vol.15 , pp. 8678-8685
- Lachet, V.¹ Boutin, A.² Tavitian, B.³ Fuchs, A.H.⁴

86
- 0003203706
- note

87
- 0000806172
- (1984) Surf. Sci. , vol.140 , pp. 307-320
- Jobic, H.¹ Bee, M.² Renoupez, A.³

88
- 0033566964
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 3839-3843
- Sato, T.¹ Kunimori, K.² Hayashi, S.³

89
- 0000401704
- (1999) J. Phys. Chem. B , vol.103 , pp. 5070-5080
- Chen, Y.-H.¹ Hwang, L.-P.²

90
- 0034253349
- (2000) Microporous Mesoporous Mater. , vol.38 , pp. 433-443
- Waghmode, S.B.¹ Bharathi, P.² Sivasanker, S.³ Vetrivel, R.⁴

91
- 0030568440
- (1996) J. Phys. Chem. , vol.100 , pp. 5898-5907
- Ramachandran, S.¹ Lenz, T.G.² Skiff, W.M.³ Rappé, A.K.⁴

92
- 0033558208
- (1999) Phys. Chem. Chem. Phys. , vol.1 , pp. 537-543
- Boronat, M.¹ Zicovich-Wilson, C.M.² Corma, A.³ Viruela, P.⁴

93
- 0034229122
- (2000) J. Phys. Chem. B , vol.104 , pp. 6308-6312
- Vollmer, J.M.¹ Truong, T.N.²

94
- 0000448935
- (1999) Catal. Today. , vol.51 , pp. 435-456
- Parmon, V.N.¹

95
- 0003149870
- note

96
- 0028278839
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 134-142
- Corma, A.¹ Llopis, F.² Viruela, P.³ Zicovich-Wilson, C.⁴

97
- 0016932265
- (1976) Ind. Eng. Chem., Prod. Res. Dev. , vol.15 , pp. 41-45
- Norman, G.H.¹ Shigemura, D.S.² Hopper, J.R.³

98
- 0001426066
- (1998) J. Phys. Chem. B , vol.102 , pp. 7169-7175
- Sponer, J.¹ Sponer, J.² Cejka, J.³ Wichterlava, B.⁴

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