Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: An ONIOM study |
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| Authors: | Anawat Pinisakul Chinapong Kritayakornupong Vithaya Ruangpornvisuti |
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| Institution: | (1) Department of Chemistry, Faculty of Science, King Mongkut’s University of Technology Thonburi, 126 Pracha-utis Rd., Thung-kru, Bangkok, 10140, Thailand;(2) Supramolecular Chemistry Research Unit, Department of Chemistry, Faculty of Science, Chulalongkorn University, 10330 Bangkok, Thailand |
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| Abstract: | Binding energies of nitrosamine compounds, N-nitrosamine (NA), N-methyl-N-nitrososamine (NMA), N-ethyl-N-nitrososamine (NEA),
N,N-dimethyl-N-nitrosoamine (NDMA), N-ethyl-N-methyl-N-nitrosoamine (NEMA) and N,N-diethyl-N-nitrosoamine (NDEA) on the H-ZSM-5
zeolite were obtained using the ONIOM(B3LYP/6–31G(d):AM1) approach. Based on amino and imino isomers of nitrosamines, there
are two adsorption configurations on the H-ZSM-5 for NA (as NA_a and NA_i), NMA (as NMA_a and NMA_i) and NEA (as NEA_a and
NEA_i). The relative binding energies of nitrosamines are in order: NA_a > NMA_a ~ NEA_a > NA_i > NMA_i ~ NEA_i > NEMA ~ NDEA
> NDMA. The order of adsorption selectivity for nitrosamines of the H-ZSM-5 is NA_a ~ NA_i >> NMA_a ~ NEA_a > NDMA ~ NMA_i
~ NEMA > NDEA ~ NEA_i. The selective recognition of the NA by the H-ZSM-5 was obviously found.
Figure The optimized structures of adsorption complexes with the most stable conformers of the N-methyl-N-nitrososamine (NMA), N-ethyl-N-nitrososamine
(NEA), N,N-dimethyl-N-nitrososamine (NDMA), N-ethyl-N-methyl-N-nitrososamine (NEMA) and N,N-diethyl-N-nitrososamine (NDEA)
on the H-ZSM-5 zeolite |
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| Keywords: | Adsorption DFT H-ZSM-5 Nitrosamines ONIOM Selectivity Zeolite |
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