Ab initio quantum chemical study on the zeolite catalyzed transformations of para-xylene

被引：3

作者：

Sponer, JE ^{[1
]}

Sponer, J ^{[1
]}

Cejka, J ^{[1
]}

机构：

[1] Acad Sci Czech Republ, J Heyrovsku Inst Phys Chem, Prague 18223 8, Czech Republic

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 540卷

关键词：

xylene; catalysis; zeolite; modeling;

D O I：

10.1016/S0166-1280(00)00732-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Unimolecular 1.2-methyl shift reaction and disproportionation of para-xylene is investigated by means of ah initio quantum chemical calculations. Isolated gas-phase models are used to estimate the optimum volume of the reaction complex. Space filling of the computed models is examined in zeolite Y, Beta and ZSM-5, It is suggested that the shape selectivity effect of zeolite molecular sieves on the disporportionation reaction can be associated with the steric conditions of the intrinsic rearrangement of the reaction complex in the course of the chemical transformation. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：145 / 152

页数：8

共 34 条

[1] Reactions of meta-xylene on zeolites with intersecting medium and large pores .1. Basic studies
Adair, B
Chen, CY
Wan, KT
Davis, ME
[J]. MICROPOROUS MATERIALS, 1996, 7 (05): : 261 - 270
[2] ISOMERIZATION OF XYLENE AND METHYLATION OF TOLUENE ON ZEOLITE H-ZSM-5 - COMPOUND KINETICS AND SELECTIVITY
BESCHMANN, K
RIEKERT, L
[J]. JOURNAL OF CATALYSIS, 1993, 141 (02) : 548 - 565
[3] Theoretical study of the mechanism of zeolite-catalyzed isomerization reactions of linear butenes
Boronat, M
Viruela, P
Corma, A
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (06) : 982 - 989
[4] Interaction of DNA base pairs with various metal cations (Mg2+, Ca2+, Sr2+, Ba2+, Cu+, Ag+, Au+, Zn2+, Cd2+, and Hg2+): Nonempirical ab initio calculations on structures, energies, and nonadditivity of the interaction
Burda, JV
Sponer, J
Leszczynski, J
Hobza, P
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1997, 101 (46): : 9670 - 9677
[5] EVIDENCE FOR THE PRESENCE OF A BIMOLECULAR PATHWAY IN THE ISOMERIZATION OF XYLENE ON SOME LARGE-PORE ZEOLITES
CORMA, A
SASTRE, E
[J]. JOURNAL OF CATALYSIS, 1991, 129 (01) : 177 - 185
[6] INORGANIC SOLID ACIDS AND THEIR USE IN ACID-CATALYZED HYDROCARBON REACTIONS
CORMA, A
[J]. CHEMICAL REVIEWS, 1995, 95 (03) : 559 - 614
[7] CORMA A, 1993, P 10 INT C CAT AK KI, VB, P1145
[8] SELECTIVE DISPROPORTIONATION OF ALKYLBENZENES OVER MORDENITE MOLECULAR SIEVE CATALYST
CSICSERY, SM
[J]. JOURNAL OF CATALYSIS, 1970, 19 (03) : 394 - &
[9] DIMITRIU E, 1996, APPL CATAL A-GEN, V135, P57
[10] FRISCH MJ, 1995, GAUSSIAN INC PITTSBU

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