Hueckel theory examination of the hydrodenitrogenation of pyridine
In order to examine the relative ease by which the catalytic hydrodesulfurization of thiophene and the catalytic denitrogenation of pyridine proceed, I have used simple Hueckel molecular orbital theory to study both reactions. In both cases, the description of the catalyst (presumed to have been a typical cobalt-molybdenum catalyst) was kept the same in order to achieve consistency in the treatment of the two problems and comparability of the results. Application of the model yielded results consistent with the experimental observation that denitrogenation is more difficult than desulfurization. Six-membered rings, such as pyridine, produced a different distribution of ..pi.. molecular orbitals than were obtained with a five-membered ring, such as thiophene, in both the free and adsorbed states. Ring connectivity appeared to have been the primary factor affecting the electronic structures of the species undergoing the catalytic reactions.
- Research Organization:
- South Dakota School of Mines and Technology, Rapid City
- OSTI ID:
- 6629282
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 85:3; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400301 -- Organic Chemistry-- Chemical & Physicochemical Properties-- (-1987)
AZINES
CATALYSIS
CATALYSTS
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
DENITRIFICATION
DESULFURIZATION
HETEROCYCLIC COMPOUNDS
KINETICS
MOLECULAR ORBITAL METHOD
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PYRIDINE
PYRIDINES
REACTION KINETICS
THIOPHENE