Abstract
Molecular shape is a fundamental quantum mechanical property determined by the spatial distribution of electrons in the molecule. Enzymes, the catalysts of biology, and zeolites, the catalysts of inorganic chemistry, show remarkable shape selective properties. Generally, the active sites are confined within the three-dimensional structures of the catalysts, so the fate of the reactant/intermediate/product molecules depends primarily on their molecular shapes and dimensions. An ab initio method is applied for calculating molecular shapes and dimensions. Selective alkylation of naphthalene over various zeolites is reviewed and discussed in this paper from the viewpoints of these properties.
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