Molecular shape, dimensions, and shape selective catalysis

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12 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)69-77
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Publication statusPublished - Dec 29 2003


  • 2,6-Dialkylnaphthalenes
  • Molecular dimensions
  • Molecular shape
  • Shape selective catalysis
  • Zeolites

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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