Theoretical investigation into the likely reaction mechanisms of benzyl alcohol with dimethyl carbonate over a faujasite zeolite catalyst

Benzyl methyl ether (BME) compounds are largely synthesized by the 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 non toxic compound and a good methylating and carboxymethylating agent. The methylation and carboxymethylation reactions of benzyl alcohol over a 36T extended framework was investigated by ONIOM(HF/3-21g:UFF). Two pathways for the methylation reaction were found, where the first involving two transition states (TS) and the second only a single TS. Methylation via the two-TS pathway has a lower activation energy compared to the single-transition state pathway. Also, the methylation reaction is kinetically more favorable than the carboxymethylation reaction and this finding agrees well with the previous experimental results. The rate constant for the studied reactions were calculated by using the transition state theory and the rate determining step was determined.

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DFT study on the reaction mechanisms behind the catalytic oxidation of benzyl alcohol into benzaldehyde by O2 over anatase TiO2 surfaces with hydroxyl groups: Role of visible-light irradiation

Applied Catalysis B Environmental ◽

10.1016/j.apcatb.2015.01.035 ◽

2015 ◽

Vol 170-171 ◽

pp. 135-143 ◽

Cited By ~ 35

Author(s):

Hisayoshi Kobayashi ◽

Shinya Higashimoto

Keyword(s):

Visible Light ◽

Benzyl Alcohol ◽

Catalytic Oxidation ◽

Visible Light Irradiation ◽

Reaction Mechanisms ◽

Anatase Tio2 ◽

Light Irradiation ◽

Dft Study ◽

Hydroxyl Groups

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How CuI and NaI Interact with Faujasite Zeolite? A Theoretical Investigation

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c06862 ◽

2020 ◽

Vol 124 (51) ◽

pp. 28026-28037

Author(s):

Hugo Petitjean ◽

Christine Lepetit ◽

Zalfa Nour ◽

Romuald Poteau ◽

Iker del Rosal ◽

...

Keyword(s):

Theoretical Investigation ◽

Zeolite A ◽

Faujasite Zeolite

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Theoretical investigation of reaction mechanisms of alkaline hydrolysis of 2,3,6-trinitro-β-d-glucopyranose as a monomer of nitrocellulose

Structural Chemistry ◽

10.1007/s11224-012-9977-2 ◽

2012 ◽

Vol 23 (6) ◽

pp. 1905-1920 ◽

Cited By ~ 4

Author(s):

Manoj K. Shukla ◽

Frances Hill

Keyword(s):

Theoretical Investigation ◽

Alkaline Hydrolysis ◽

Reaction Mechanisms ◽

Hydrolysis Of

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Theoretical investigation of the reaction mechanisms and kinetics of CFCl2CH2O2 and ClO in the atmosphere

RSC Advances ◽

10.1039/d0ra04707d ◽

2020 ◽

Vol 10 (44) ◽

pp. 26433-26442

Author(s):

Yunju Zhang ◽

Bing He

Keyword(s):

Theoretical Investigation ◽

Rate Constants ◽

Reaction Mechanisms ◽

Basis Sets ◽

Thermal Rate Constants ◽

Product Distributions ◽

Kinetics Of

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.

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