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

Paper ID Volume ID Publish Year Pages File Format Full-Text
53031 46897 2006 4 PDF Available
Title
Shape-selectivity in 2,6-dimethylnaphthalene synthesis over ZSM-5: Computational analysis using density functional theory
Abstract

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.

Keywords
Density functional theory; 2-Methylnaphthalene; Shape-selectivity; ZSM-5
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Shape-selectivity in 2,6-dimethylnaphthalene synthesis over ZSM-5: Computational analysis using density functional theory
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Communications - Volume 7, Issue 5, May 2006, Pages 264–267
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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