KFU. Card publication. Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations

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INITIAL STEPS IN REACTIONS OF AQUATHERMOLYSIS OF CYCLOHEXYL PHENYL SULFIDE BY MEANS OF AB INITIO CALCULATIONS

Form of presentation

Articles in international journals and collections

Year of publication

2016

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Authors, employees of KFU

Aminova Roza Mukhametovna, author

Lysogorskiy Yuriy Vyacheslavovich, author

Tayurskiy Dmitriy Albertovich, author

Bibliographic description in the original language

Lysogorskiy Y. V. Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations/ Lysogorskiy Y. V., Aminova R. M., Tayurskii D. A. //Computational and Theoretical Chemistry. – 2016.-V. 1078 .- P.138-145

Annotation

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.

Keywords

Aquathermolysis, Density functional theory, Transition states, Reaction paths, Proton catalyzed reaction, Hydrolysis

The name of the journal

Computational and Theoretical Chemistry

On-line resource for training course

http://dspace.kpfu.ru/xmlui/bitstream/handle/net/34642/1_s2.0_S2210271X16000177_main.pdf?sequence=1&isAllowed=y

URL

http://www.sciencedirect.com/science/article/pii/S2210271X16000177

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=129792&p_lang=2

Resource files

File name	Size (MB)	Format
1_s2.0_S2210271X16000177_main.pdf	1,24	pdf	show / download

Full metadata record

Field DC	Value	Language
dc.contributor.author	Aminova Roza Mukhametovna	ru_RU
dc.contributor.author	Lysogorskiy Yuriy Vyacheslavovich	ru_RU
dc.contributor.author	Tayurskiy Dmitriy Albertovich	ru_RU
dc.date.accessioned	2016-01-01T00:00:00Z	ru_RU
dc.date.available	2016-01-01T00:00:00Z	ru_RU
dc.date.issued	2016	ru_RU
dc.identifier.citation	Lysogorskiy Y. V. Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations/ Lysogorskiy Y. V., Aminova R. M., Tayurskii D. A. //Computational and Theoretical Chemistry. – 2016.-V. 1078 .- P.138-145	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=129792&p_lang=2	ru_RU
dc.description.abstract	Computational and Theoretical Chemistry	ru_RU
dc.description.abstract	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.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Aquathermolysis	ru_RU
dc.subject	Density functional theory	ru_RU
dc.subject	Transition states	ru_RU
dc.subject	Reaction paths	ru_RU
dc.subject	Proton catalyzed reaction	ru_RU
dc.subject	Hydrolysis	ru_RU
dc.title	Initial steps in reactions of aquathermolysis of cyclohexyl phenyl sulfide by means of ab initio calculations	ru_RU
dc.type	Articles in international journals and collections	ru_RU