Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1078, Issue -, Pages 138-145Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2016.01.008
Keywords
Aquathermolysis; Density functional theory; Transition states; Reaction paths; Proton catalyzed reaction; Hydrolysis
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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. (C) 2016 Elsevier B.V. All rights reserved.
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