Theoretical Investigation Into The Reaction Mechanisms Of Benzyl Alcohol With Dimethyl Carbonate Over A Faujasite Zeolite Catalyst
| dc.contributor.author | Chong, Shu Xian | |
| dc.date.accessioned | 2018-07-17T01:23:16Z | |
| dc.date.available | 2018-07-17T01:23:16Z | |
| dc.date.issued | 2012-03 | |
| dc.description.abstract | Benzyl methyl ether (BME) compounds are largely synthesized by the chemical industry for use as a starting material for the synthesis of other organic compounds. In order to achieve the target of green chemistry, BME can be synthesized from benzyl alcohol and dimethyl carbonate (DMC) using a zeolite catalyst. DMC is a good methylating and carboxymethylating agents that is, in contrast to other such agents, a relatively non-toxic compound. The target of this study is to investigate the possible reaction mechanisms for the reaction of benzyl alcohol and DMC over the zeolite catalyst. In this study, the methylation and carboxymethylation reactions of benzyl alcohol over a 3T quantum cluster of zeolite was investigated by density functional theory (DFT). A 36T extended framework was investigated by the ONIOM approach, with Hartree-Fock (HF), DFT, and embedded with the UFF molecular mechanic and PM3 semiemperical approach. Both frameworks revealed two pathways for the methylation reaction, the first involving two transition states (TSs) and the second only a single TS. Methylation via the two-TS pathway was found to be kinetically more stable than the single-TS pathway whilst the methylation reaction was kinetically favored over the carboxymethylation reaction. The ONIOM(DFT:UFF) and ONIOM(DFT:PM3) have shown similar results, while the ONIOM(HF:UFF) has shown similar optimized structures and overestimated energies. The rate constant for the studied reactions were calculated by using the transition state theory and the rate determining step was determined. | en_US |
| dc.identifier.uri | http://hdl.handle.net/123456789/5938 | |
| dc.language.iso | en | en_US |
| dc.publisher | Universiti Sains Malaysia | en_US |
| dc.subject | The reaction mechanisms Of benzyl alcohol | en_US |
| dc.subject | with dimethyl carbonate over a Faujasite zeolite catalyst | en_US |
| dc.title | Theoretical Investigation Into The Reaction Mechanisms Of Benzyl Alcohol With Dimethyl Carbonate Over A Faujasite Zeolite Catalyst | en_US |
| dc.type | Thesis | en_US |
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