Choomwattana S. – TechConnect Briefs

Electron Hopping Process in SWCNT-Mediated Redox Reaction: An Evidence Observed by DFT Theory

Nongnual T., Choomwattana S., Nokbin S., Khongpracha P., Limtrakul J., Laboratory for Computational and Applied Chemistry, Physical Chemistry Division, TH

The electron hopping in SWCNT-mediated redox reaction of anthraquinonnyl (AQH2-) and 4-arylhydroxyl amine (4AHA-) groups is systematically studied by DFT for the first time. The spin-unrestricted DFT calculations were performed with generalized gradient approximation (GGA) [...]

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 [...]

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 [...]

A Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic Beta Zeolite: An ONIOM Study with a Newly Developed Density Functional Theory

Kumsapaya C., Bobuatong K., Choomwattana S., Khongpracha P., Tantirungrotechai Y., Limtrakul J., Kasetsart University, TH

2,6-Dimethylnaphthalene (DMN) is the key intermediate in the synthesis of poly (ethylene naphthalate) (PEN), a high-performance polymeric material. The processes to produce 2,6-DMN have been the focus of numerous experimental investigations, yet there is no [...]

The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation

Boekfa B., Choomwattana S., Maitarad P., Limtrakul J., Limtrakul P., Limtrakul J., Limtrakul P., Kasetsart University, TH

The quantum confinement effect on the adsorption and reaction mechanism of aliphatic and aromatic hydrocarbons on H-ZSM-5 zeolite was studied for the first time with a newly developed functional, M06L. With this well calibrated method, [...]