Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations
| Autor: | Dmitrii Tayurskii, R. M. Aminova, Yury Lysogorskiy |
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| Rok vydání: | 2016 |
| Předmět: |
Reaction mechanism
Chemistry 02 engineering and technology 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry Chemical reaction Transition state 0104 chemical sciences Catalysis 020401 chemical engineering Computational chemistry Ab initio quantum chemistry methods Reagent Molecule Density functional theory 0204 chemical engineering Physical and Theoretical Chemistry |
| Zdroj: | Computational and Theoretical Chemistry. 1078:138-145 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2016.01.008 |
| Popis: | Aquathermolysis is often proposed as a method to reduce the viscosity of heavy oils. In the present work we have investigated the aquathermolysis reaction of cyclohexyl phenyl sulfide in water medium by means of density functional theory. The water molecule was considered as a reagent and as a catalyst. We have shown that ab initio quantum chemistry methods could be applicable for comparative analysis of chemical reaction pathways in aquathermolysis processes. The obtained results could be useful for the systems like tert-alkyl (secondary-alkyl) thiophenyl ethers, which could be formed in heavy oils at harsh conditions. The scheme of different reaction directions with corresponding calculated values of reaction barriers, which are correlated with experimental data, is presented and could be used for comparison with other reaction mechanisms. |
| Databáze: | OpenAIRE |
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