Molecular shape, dimensions, and shape selective catalysis

G. Tasi, I. Pálinkó, Árpád Molnár, I. Hannus

Research output: Contribution to journalArticle

12 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)69-77
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Fingerprint

Zeolites
Catalysis
catalysis
Inorganic Chemistry
Catalysts
Alkylation
catalysts
zeolites
Catalytic Domain
Molecules
inorganic chemistry
Electrons
Naphthalene
Spatial distribution
alkylation
Enzymes
biology
naphthalene
enzymes
molecules

Keywords

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

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Computational Theory and Mathematics
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular shape, dimensions, and shape selective catalysis. / Tasi, G.; Pálinkó, I.; Molnár, Árpád; Hannus, I.

In: Journal of Molecular Structure: THEOCHEM, Vol. 666-667, 29.12.2003, p. 69-77.

Research output: Contribution to journalArticle

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