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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Molecular Modeling Studies on Zeolite Catalysts for Shape-Selective Electrophilic Substitution: I Acylation of 2-Methoxynaphthalene
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Molecular Modeling Studies on Zeolite Catalysts for Shape-Selective Electrophilic Substitution: I Acylation of 2-Methoxynaphthalene

机译：用于择形亲电取代的沸石催化剂的分子建模研究：I-2-甲氧基萘的酰化反应

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摘要

The diffusion characteristics of acylated 2-methoxynaphthalene inside large pore zeolites were investigated. The interaction of the three isomere with fully siliceous zeolite lattices was studied by energy-minimization calculations. The favorable adsorption sites and the orientation of the acylated products of 2-methoxynaphthalene were analyzed in detail. Three large pore zeolites having 12 m channels were selected: (i) mordenite with an elliptical 1-d channel, (ii) zeolite-L with a circular channel and 2-d cages, and (iii) zeolite-#beta# with circular 3-d channel systems. It was observed that the shape selectivity properties of the zeolites could be profitably used to produce 2-acyl-6-methoxynaphthalene. In the case of mordenite, the diffusion of all three isomere is facile, whereas in the case of zeolite-L, the diffusion of 1-acyl-7-methoxynaphthalene is more facile than 2-acyl-6-methoxynaphthalene and 1-acyl-2-methoxynaphthalene. In the case of zeolite-#beta#, the energy barrier for the diffusion of 2-acyl-6-methoxynaphthalene is significantly smaller than those of the other two isomers. Thus zeolite-#beta# is predicted to be a suitable catalyst for the shape-selective acylation of 2-methoxynaphthalene to 2-acyl-6-methoxynaphthalene.
机译：研究了酰化的2-甲氧基萘在大孔沸石中的扩散特性。通过能量最小化计算研究了三个等位面与全硅质沸石晶格的相互作用。详细分析了2-甲氧基萘的酰化产物的良好吸附位和取向。选择了三种具有12 m通道的大孔沸石：（i）带有椭圆形1-d通道的丝光沸石，（ii）带有圆形通道和2-d笼的沸石-L，以及（iii）带有圆形通道的沸石-＃beta＃ 3维通道系统。观察到，沸石的形状选择性能可以有利地用于生产2-酰基-6-甲氧基萘。在丝光沸石的情况下，所有三个isomere的扩散都很容易，而在沸石L的情况下，1-酰基-7-甲氧基萘的扩散比2-酰基-6-甲氧基萘和1-酰基-α的扩散更容易。 2-甲氧基萘。在沸石-β-β的情况下，用于2-酰基-6-甲氧基萘的扩散的能垒显着小于其他两种异构体的能垒。因此，沸石-ββ被预测为用于2-甲氧基萘到2-酰基-6-甲氧基萘的形状选择酰化的合适催化剂。

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