Shape-selectivity in 2,6-dimethylnaphthalene synthesis over ZSM-5: Computational analysis using density functional theory

In this work, we performed a computational analysis of the molecular dimensions of the dimethylnaphthalene (DMN) isomers and the reactivity difference of different carbon atoms in 2-methylnaphthalene (MN) by using density functional theory. Calculation results indicated that 2,7-DMN is slightly smal...

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Bibliographic Details
Published in:Catalysis communications 2006-05, Vol.7 (5), p.264-267
Main Authors: Fang, Yunming, Hu, Haoquan
Format: Article
Language:English
Subjects:
2-Methylnaphthalene
Density functional theory
Shape-selectivity
ZSM-5
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Summary:In this work, we performed a computational analysis of the molecular dimensions of the dimethylnaphthalene (DMN) isomers and the reactivity difference of different carbon atoms in 2-methylnaphthalene (MN) by using density functional theory. Calculation results indicated that 2,7-DMN is slightly smaller than 2,6-DMN in molecular dimension, which can easily explain the unusual 2,6-/2,7-DMN ratio observed in experiment, that is, the 2,6-/2,7-DMN ratio decreases when the pore of ZSM-5 is narrowed. Besides, the calculation of reactivity descriptors show the position 6 in 2-MN is more reactive than position 7, which suggests that formation of 2,6-DMN is electronically more favored than that of 2,7-DMN.
ISSN:1566-7367
1873-3905
DOI:10.1016/j.catcom.2005.11.006