ONIOM – TechConnect Briefs

Structures and Mechanism of MOF-505 and Cu-ZSM-5 Promoted Mukaiyama Aldol Reaction: An ONIOM study

Yadnum S., Choomwattana S., Khongpracha P., Limtrakul J., Kasetsart University, TH

The reaction mechanism of Metal organic framework (MOF-505) and Cu-exchange ZSM-5 zeolite promoted Mukaiyama Aldol reaction is studied theoretically. Density-functional theory (B3LYP/6-31G(d,p)) and ONIOM (B3LYP/6-31G(d,p):UFF) have been employed to investigate the reaction of Mukaiyama aldol [...]

The Theoretical Investigation of Oxidative Dehydrogenation of Ethane to Ethene over Fe-ZSM-5: a QM/MM Study

Bobuatong K., Sirijaraensre J., Khongpracha P., Pantu P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

The complete detailed reaction mechanism for the oxidative dehydrogenation of ethane over Fe-ZSM-5 zeolite has been systematically investigated by means of the ONIOM(MP2/6-31G(d,p):UFF)//ONIOM(B3LYP/6-31G(d,p):UFF) scheme. Two types of reaction mechanisms for the oxidative dehydrogenation of ethane [...]

Dehydration of Hydrous Ethanol to Ethylene over H-MOR Investigated by the ONIOM Method

Meeprasert J., Choomwattana S., Pantu P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

The conversion of ethanol to ethylene, which is one of the most important feed stocks for the petrochemical industry, is of particular commercial interest. Two mechanisms, stepwise and concerted, of the ethanol dehydration to ethylene [...]

Adsorption of glycine and phenylalanine in H-ZSM-5 zeolite: an embedded QM/MM study

Boekfa B., Sirijaraensre J., Limtrakul J., Limtrakul P., Pantu P., Limtrakul J., Limtrakul P., Kasetsart University, TH

Zeolites are crystalline aluminosilicate microporous materials whose pore diameters are in the range of 2 to 10 Å. Zeolites have numerous important applications in catalysis, adsorption, drug delivery, and chemical separations. Recently, zeolites have received [...]

Theoretical Studies on the Ozonization at the Capped-end of a Single-walled Carbon Nanotube: The Effect of the Finite Length

Sawangphruk M., Sirijaraensre J., Pantu P., Limtrakul J., Kasetsart University, TH

Since the discovery in 1991, single-walled carbon nanotubes (SWNTs) have been investigated for numerous potential applications in nanotechnology. However, the insolubility and high chemical stability obstruct the purification and the applications of the nanotubes. The [...]

The Two-Layer ONIOM Technique in the Studies of Chemical Reactions on Carbon Nanotube Tips

Basiuk E.V., Basiuk V.A., Basiuk E.V., Basiuk V.A., Universidad Nacional Autonoma de Mexico, MX

In continuation of our combined quantum mechanics/molecular mechanics (QM/MM) studies of selective amidation (reaction 1) and esterification (reaction 2) of monocarboxy-substituted tips of zigzag and armchair single-walled carbon nanotube (SWNTs), we studied theoretically the interaction [...]