Partial oxidation of propylene to propylene oxide over a neutral gold trimer in the gas phase: A density functional theory study

Article Abstract:

A B3LYP study of a novel gas-phase mechanism for propylene epoxidation using H(sub 2) and O(sub 2) on a neutral Au(sub 3) cluster, which comprises two closely related pathways differing in the way the catalytic cycle undergoes closure, is presented. The O(sub 2) absorbed on Au(sub 3) forms a hydroperoxy intermediate (OOH) and a lone H atom, the electrophilic O atom attacks carbon double bonds of an approaching propylene to form propylene oxide (PO), while the epoxidation step is found to be the actual rate-determining step (RDS) in both the pathways.

All Other Basic Organic Chemical Manufacturing, Industrial Gas Manufacturing, Industrial Organic Chemicals, Industrial gases, Hydrogen, Propylene Oxide

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DFT-based reaction pathway analysis of hexadiene cyclization via carbenium ion intermediates: mechanistic study of light alkane aromatization catalysis

Article Abstract:

Density functional theory calculations were conducted to analyze and test plausible reaction pathways for C6 cyclization namely, gas-phase carbocation routes. On the basis of the analysis of the pathway energetics, a rate-determining activation barrier of 9.6 kcal/mol is found, corresponding to ring expansion from a cyclopentyl precursor to a cyclohexyl stable intermediate.

Ions, Chemistry, Analytic, Analytical chemistry, Carbon compounds

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DFT investigation of alkoxide formation from olefins in H-ZSM-5

Article Abstract:

The protonation mechanisms of olefins in H-ZSM-5 at the DFT level of theory with representative cluster sizes to gain insights into the relative stability of alkoxy species are studied. The barriers and mechanism for their formation from olefins as well as the interaction of saturated paraffin molecules with Bronsted acid sites are also investigated.

Usage, Aluminum, Olefins, Alkenes, Structure, Atomic properties

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