SCOPUS 정보 검색 플랫폼

Journal of the American Chemical Society

Volumn 123, Issue 12, 2001, Pages 2799-2809

A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

(6) Vos, A M a Rozanska, X b Schoonheydt, R A a van Santen, R A b Hutschka, F c Hafner, J d

a UNIVERSITY OF LEUVEN (Belgium)

b EINDHOVEN UNIVERSITY OF TECHNOLOGY (Netherlands)

c TOTAL (France)

d UNIVERSITY OF VIENNA (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ALKYLATION; CATALYSTS; CHEMICAL BONDS; DISCRETE FOURIER TRANSFORMS; ISOMERS;

FULL REACTION ENERGY;

TOLUENE;

METHANOL; TOLUENE; XYLENE;

ALKYLATION; ARTICLE; CATALYSIS; CHEMICAL BINDING; CHEMICAL STRUCTURE; DISPERSION; ENERGY; ISOMERISM; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0034801472 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja001981i Document Type: Article

Times cited : (198)

References (114)

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

2
- 49949135709
- (1966) J. Catal. , vol.4 , pp. 81-98
- Venuto, P.B.¹ Hamilton, L.A.² Landis, P.S.³ Wise, J.J.⁴

3
- 0039891587
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 6783-6784
- Chen, N.Y.¹ Kaeding, W.W.² Dwyer, G.G.³

4
- 0001113277
- (1981) J. Catal. , vol.67 , pp. 159-174
- Keading, W.W.¹ Chu, C.² Young, L.B.³ Weinstein, B.⁴ Butter, S.A.⁵

5
- 0021366619
- (1984) Zeolites , vol.4 , pp. 202-213
- Csiscery, S.M.¹

6
- 84990298223
- (1980) Pure Appl. Chem. , vol.52 , pp. 2091-2103
- Weisz, P.B.¹

7
- 58149362839
- (1995) J. Mol. Catal. A , vol.96 , pp. 245-270
- Ribeiro, F.R.¹ Alvarez, F.² Henriques, C.³ Lemaos, F.⁴ Lopes, J.M.⁵ Ribeiro, M.F.⁶

8
- 0024135657
- (1988) Appl. Catal. , vol.45 , pp. 85-101
- Martens, J.A.¹ Perez-Pariente, J.² Sastre, E.³ Corma, A.⁴ Jacobs, P.A.⁵

9
- 0014745132
- (1970) J. Catal. , vol.16 , pp. 273-280
- Yashima, T.¹ Ahamed, H.² Yamazaki, K.³ Katsuka, M.⁴ Hara, N.⁵

10
- 0014779446
- (1970) J. Catal. , vol.17 , pp. 151-156
- Yashima, T.¹ Ahamed, H.² Yamazaki, K.³ Katsuka, M.⁴ Hara, N.⁵

11
- 0000866125
- (1995) Zeolites , vol.15 , pp. 288-292
- Wang, J.G.¹ Li, Y.W.² Chen, S.Y.³ Peng, S.Y.⁴

12
- 37049092739
- (1981) J. Chem. Soc., Faraday Trans. 2 , vol.77 , pp. 1-15
- Kiselev, A.V.¹ Quang Du, P.²

13
- 33751158666
- (1994) J. Chem. Phys. , vol.98 , pp. 8442-8452
- Smit, B.¹ Siepmann, J.I.²

14
- 0000924722
- (1995) Mol. Phys. , vol.85 , pp. 153-172
- Smit, B.¹

15
- 0003426497
- Truhlar, D. G., Morokuma, K., Eds.; ACS Symp. Ser. No. 721; American Chemical Society: Washington, DC, Chapter 24
- (1999) Transition State Modeling for Catalysis
- Blaszkowski, S.R.¹ Van Santen, R.A.²

16
- 0030779332
- (1997) J. Phys. Chem. B , vol.101 , pp. 547-551
- Ivanova, I.I.¹ Corma, A.²

17
- 33751147355
- (1994) Stud. Surf. Sci. Catal. , vol.85 , pp. 251-272
- Kazansky, V.B.¹

18
- 0000765029
- (1994) Stud. Surf. Sci. Catal. , vol.84 , pp. 2171-2178
- Corma, A.¹ Sastre, G.² Viruela, P.³

19
- 0000138449
- (1990) J. Catal. , vol.124 , pp. 441-450
- Kubvelkova, L.¹ Novakova, J.² Nedomova, K.³

20
- 33751386676
- (1993) J. Phys. Chem. , vol.97 , pp. 10732-10737
- Bosacek, V.¹

21
- 0000932983
- (1989) J. Catal. , vol.119 , pp. 108-120
- Kazansky, V.B.¹ Senchenya, I.N.²

22
- 0000924356
- (1999) Catal. Today , vol.51 , pp. 419-434
- Kazansky, V.B.¹

23
- 0000500837
- (1995) Chem. Rev. , vol.3 , pp. 637-660
- Van Santen, R.A.¹ Kramer, G.J.²

24
- 0033208437
- (1999) Top. Catal. , vol.9 , pp. 191-205
- Frash, M.V.¹ Van Santen, R.A.²

25
- 0029402420
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 11594-11595
- Beck, L.W.¹ Xu, T.² Nicholas, J.B.³ Haw, J.F.⁴

26
- 0028278839
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 134-142
- Corma, A.¹ Llopis, F.² Viruela, P.³ Zicovich-Wilson, C.⁴

27
- 33846081971
- (1995) J. Mol. Catal. A , vol.100 , pp. 75-85
- Corma, A.¹ Sastre, G.² Viruella, P.M.³

28
- 0001910370
- Pacchioni, G., Bagus, P. S., Parmigiani, F., Eds.; Plenum Press; New York
- (1992) Cluster Models for Surface and Bulk Phenomena , pp. 533
- Sauer, J.¹

29
- 0031042993
- (1997) J. Mol. Catal. A , vol.115 , pp. 405-419
- Van Santen, R.A.¹

30
- 0043043718
- (1997) Catal. Today , vol.30 , pp. 377-389
- Van Santen, R.A.¹

31
- 2742608402
- (1997) Faraday Discuss. , vol.106 , pp. 79-92
- Sherwood, P.¹ De Vries, A.H.² Collins, S.J.³ Greatbanks, S.P.⁴ Burton, N.A.⁵ Vincent, M.A.⁶ Hillier, I.H.⁷

32
- 0000344243
- (1984) Chem. Phys. Lett. , vol.184 , pp. 215-220
- Curtiss, L.A.¹ Brand, H.² Nicholas, J.B.³ Iton, L.E.⁴

33
- 33751391688
- (1992) J. Phys. Chem. , vol.96 , pp. 7725-7732
- Brand, H.V.¹ Curtiss, L.A.² Iton, L.E.³

34
- 0000500837
- (1995) Chem. Rev. , vol.95 , pp. 637-660
- Van Santen, R.A.¹ Kramer, G.J.²

35
- 0000797455
- (1995) J. Phys. Chem. , vol.99 , pp. 11728-11738
- Blaszkowski, S.R.¹ Van Santen, R.A.²

36
- 2342481572
- (1996) J. Phys. Chem. , vol.100 , pp. 3463-3472
- Blaszkowski, S.R.¹ Nascimento, M.A.C.² Van Santen, R.A.³

37
- 0001189388
- (1996) Top. Catal. , vol.3 , pp. 169-194
- Gale, J.D.¹

38
- 0001603322
- (1999) Chem. Phys. Lett. , vol.308 , pp. 147-154
- Sauer, J.¹ Eichler, U.² Schäfer, A.³ Von Arnim, M.⁴ Ahlrichs, R.⁵

39
- 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

40
- 33748587279
- (1998) J. Chem. Soc., Faraday Trans. , vol.94 , pp. 3401-3408
- Sinclair, P.E.¹ De Vries, A.² Sherwood, P.³ Catlow, C.R.A.⁴ Van Santen, R.A.⁵

41
- 0041411367
- Truhlar, D. G., Morokuma, K., Eds; ACS Symp. Ser. No. 721; American Chemical Society: Washington, DC
- (1999) Transition State Modeling for Catalysis , pp. 358-367
- Sauer, J.¹ Sierka, M.² Haase, F.³

42
- 0041622197
- (1999) Chem. Phys. Lett. , vol.311 , pp. 185-192
- Ciobîca, I.M.¹ Fréchard, F.² Van Santen, R.A.³ Kleyn, A.W.⁴ Hafner, J.⁵

43
- 0034229122
- (2000) J. Phys. Chem. B , vol.104 , pp. 6308-6312
- Vollmer, J.M.¹ Truong, T.N.²

44
- 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

45
- 0001937386
- Geerlings, P., De Prooft, F., Langenaeker, W., Eds.; VUBPRESS: Brussels
- (1999) Density Functional Theory, a Bridge Between Chemistry and Physics , pp. 155-168
- Gourseot, A.¹ Arbuznikov, A.² Vasilyev, V.³

46
- 0348060522
- (1994) Chem. Rev. , vol.94 , pp. 2095-2160
- Sauer, J.¹ Ugliengo, P.² Garrone, E.³ Saunders, V.R.⁴

47
- 0000865852
- (1999) J. Phys. Chem. B , vol.103 , pp. 6886-6890
- Pelmenschikov, A.¹ Leszczynski, J.²

48
- 37549004997
- (1994) Chem. Phys. Lett. , vol.229 , pp. 175-180
- Kristyan, S.¹ Pulay, P.²

49
- 0002548086
- (1999) J. Comput. Chem. , vol.20 , pp. 12-22
- Lein, M.¹ Dobson, J.F.² Gross, E.K.U.³

50
- 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

51
- 0000342099
- (1983) J. Chem. Phys. , vol.79 , pp. 416-421
- Meinander, N.¹ Tabisz, G.C.²

52
- 37949035938
- Weitkamp, J., Karge, H. G., Pfeifer, H., Hölderich, W., Eds.; Elsevier: Amsterdam
- (1994) Proceedings of the 10th International Zeolite Conference, 1994 , Issue.PART C , pp. 2075
- Bell, R.G.¹ Lewis, D.W.² Voigt, P.³ Freeman, C.M.⁴ Thomas, J.M.⁵ Catlow, C.R.A.⁶

53
- 0003365105
- note

54
- 0001712307
- (1952) J. Chem. Soc. , vol.2 , pp. 1561-1571
- Barrer, R.M.¹ White, E.A.D.²

55
- 84914191346
- (1961) Z. Kristallogr. , vol.115 , pp. 439-450
- Meier, W.M.¹

56
- 0028195408
- (1994) Am. Miner. , vol.79 , pp. 175-184
- Rouse, R.C.¹ Peacor, D.R.²

57
- 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

58
- 5244330122
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 2887-2897
- Kramer, G.J.¹ Van Santen, R.A.²

59
- 0002044174
- (1997) J. Catal. , vol.170 , pp. 1-10
- Rigby, A.M.¹ Kramer, G.J.² Van Santen, R.A.³

60
- 0031272650
- (1997) J. Phys. Chem. B , vol.101 , pp. 10035-10050
- Eichler, U.¹ Brindle, M.² Sauer, J.³

62
- 0038035472
- (1991) J. Chem. Phys. , vol.94 , pp. 6081-6090
- Petersson, G.A.¹ Al-Laham, M.A.²

63
- 36549091806
- (1988) J. Chem. Phys. , vol.89 , pp. 2193-2218
- Petersson, G.A.¹ Bennett, A.² Tensfeldt, T.G.³ Al-Laham, M.A.⁴ Shirley, W.A.⁵ Mantzaris, J.⁶

64
- 0031206621
- (1997) Chem. Phys. Lett. , vol.274 , pp. 242-250
- Adamo, C.¹ Barone, V.²

65
- 0000564644
- (1992) Phys. Rev. B , vol.46 , pp. 12947-12954
- Perdew, J.P.¹ Wang, Y.²

66
- 0000729632
- (1993) Phys. Rev. B , vol.48 , pp. 11638-11645
- Levy, M.¹ Perdew, J.P.²

67
- 2842565972
- (1996) Phys. Rev. B , vol.54 , pp. 16533-16539
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

68
- 35949007146
- (1993) Phys. Rev. B , vol.48 , pp. 13115-13126
- Kresse, G.¹ Hafner, J.²

69
- 27744460065
- (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
- Kresse, G.¹ Hafner, J.²

70
- 0030190741
- (1996) Comput. Matter Sci. , vol.6 , pp. 15-50
- Kresse, G.¹ Furthmüller, J.²

71
- 2442537377
- (1996) Phys. Rev. B , vol.54 , pp. 11169-11186
- Kresse, G.¹ Furthmüller, J.²

72
- 26144450583
- (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

73
- 2842565972
- (1996) Phys. Rev. B , vol.54 , pp. 16533-16539
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

74
- 0028763270
- (1994) J. Phys. Condens. Matter , vol.6 , pp. 8245-8257
- Kresse, G.¹ Hafner, J.²

75
- 0034682387
- (2000) J. Phys. Chem. B , vol.104 , pp. 4593-4607
- Demuth, T.¹ Hafner, J.² Benco, L.³ Toulhoat, H.⁴

76
- 0032564856
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 1556-1570
- Brändel, M.¹ Sauer, J.²

77
- 0032512483
- (1998) Chem. Phys. Lett. , vol.283 , pp. 402-408
- Štich, I.¹ Gale, J.D.² Terakura, K.³ Payne, M.C.⁴

78
- 0029254909
- (1995) Surf. Sci. , vol.324 , pp. 305-337
- Mills, G.¹ Jónsson, H.² Schenter, G.K.³

79
- 0002547439
- (1998) J. Catal. , vol.174 , pp. 88-97
- Deka, R.C.¹ Vetrivel, R.²

80
- 0033208208
- (1999) Top. Catal. , vol.9 , pp. 225-234
- Deka, R.C.¹ Vetrivel, R.² Miyamoto, A.³

81
- 0003427088
- note

82
- 0003364694
- note

83
- 0033553172
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 3292-12360
- Štich, I.¹ Gale, J.D.² Terakura, K.³ Payne, M.C.⁴

84
- 33751158676
- (1994) J. Phys. Chem. , vol.98 , pp. 12345-12360
- Klein, H.¹ Kirschhoch, C.² Fuess, H.³

85
- 0001683694
- (1992) Chem. Phys. Lett. , vol.188 , pp. 320-325
- Schröder, K.-P.¹ Sauer, J.² Leslie, M.³ Catlow, C.R.A.⁴ Thomas, J.M.⁵

86
- 0001505291
- (1987) J. Phys. Chem. , vol.91 , pp. 2315-2319
- Sauer, J.¹

87
- 0000604132
- (1998) J. Chem. Phys. , vol.109 , pp. 10379-10389
- Brändel, M.¹ Sauer, J.² Dovesi, R.³ Harrison, N.M.⁴

88
- 33751500662
- (1991) J. Phys. Chem. , vol.95 , pp. 3736-3740
- Mirth, G.¹ Lercher, J.A.²

89
- 0001579777
- (1994) J. Catal. , vol.147 , pp. 199-206
- Mirth, G.¹ Lercher, J.A.²

90
- 0003302528
- In preparation
- Rep, M.¹ Palomares, J.G.² Van Ommen, J.G.³ Lefferts, L.⁴ Lercher, J.A.⁵

91
- 33748585184
- (1998) J. Chem. Soc., Faraday Trans. , vol.94 , pp. 3759-3768
- Henson, N.J.¹ Cheetham, A.K.² Stockenhuber, M.³ Lercher, J.A.⁴

92
- 0024621362
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 2052-2058
- Haw, J.F.¹ Oshiro, I.S.² Lazo, N.D.³ Speed, J.A.⁴

93
- 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

94
- 0000040243
- (1998) J. Phys. Chem. B , vol.102 , pp. 7307-7310
- Jeanvoine, Y.¹ Angyán, J.G.²

95
- 0000641334
- (1998) React. Kinet. Catal. Lett. , vol.65 , pp. 145-152
- Paukshtis, E.A.¹ Malysheva, L.V.² Stepanov, V.G.³

96
- 0033547487
- (1999) J. Phys. Chem. B , vol.103 , pp. 9978-9986
- Pazé, C.¹ Sazak, B.² Zecchina, A.³ Dwyer, J.⁴

97
- 33748671795
- (1997) J. Chem. Soc., Faraday Trans. , vol.21 , pp. 3893-3898
- Bordiga, S.¹ Civalleri, B.² Spoto, G.³ Pazé, C.⁴ Lamberti, C.⁵ Ugliengo, P.⁶ Zecchina, A.⁷

98
- 0033557945
- (1999) Phys. Chem. Chem. Phys. , vol.4 , pp. 555-560
- Auquetil, R.¹ Saussey, J.² Lavalley, J.-C.³

99
- 0033208419
- (1999) Top. Catal. , vol.9 , pp. 181-189
- Nicholas, J.B.¹

100
- 0030817832
- (1997) Nature , vol.389 , pp. 832-835
- Haw, J.F.¹ Xu, T.² Nicholas, J.B.³

101
- 0033216026
- (1999) Catal. Lett. , vol.62 , pp. 1-13
- Gorte, R.J.¹

102
- 0033527864
- (1999) Appl. Catal. A , vol.188 , pp. 369-379
- Sárkány, J.¹

103
- 84962468704
- (2000) Top. Catal. , vol.11-12 , pp. 55-60
- Kazansky, V.B.¹

104
- 4143049027
- (1990) Chem. Phys. Lett. , vol.169 , pp. 31-35
- Vigné-Malder, F.¹ Jobic, H.²

105
- 0003412155
- note

106
- 0001681856
- (1999) Appl. Catal. A , vol.181 , pp. 355-398
- Tsai, T.-C.¹ Liu, S.-B.² Wang, I.³

107
- 0002024858
- (1989) J. Catal. , vol.118 , pp. 10-21
- Fraenkel, D.¹ Levy, M.²

108
- 77956919802
- Weitkamp, H. G., Karge, H., Pfeifer, H., Hölderich W., Eds.; Elsevier Science: Amsterdam
- (1994) Zeolites and Related Materials, State of the Art 1994 , pp. 1375-1394
- Haag, W.O.¹

109
- 0001650574
- (1995) J. Catal. , vol.157 , pp. 388-395
- Narbeshuber, T.F.¹ Vinek, H.² Lercher, J.A.³

110
- 0003865017
- Plenum: New York, Chapter 6
- (1995) Chemical Kinetics and Catalysis
- Van Santen, R.A.¹ Niemantsverdiet, J.W.²

111
- 34249976288
- (1989) Bull. Acad. Sci. USSR , pp. 2419-2421
- Dubinin, M.M.¹ Rakhmatkariev, G.U.² Isirikyan, A.A.³

112
- 0002406799
- (1998) J. Mol. Struct. , vol.430 , pp. 9-16
- Zygmunt, S.A.¹ Mueller, R.M.² Curtiss, L.A.³ Iton, L.E.⁴

113
- 0001684921
- (1996) J. Phys. Chem. , vol.100 , pp. 3632-3645
- Ugliengo, P.¹ Ferrari, A.M.² Zecchina, A.³ Garrone, E.⁴

114
- 0003304193
- note

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.