| Форма представления | Статьи в зарубежных журналах и сборниках |
| Год публикации | 2016 |
| Язык | английский |
|
Аминова Роза Мухаметовна, автор
Лысогорский Юрий Вячеславович, автор
Таюрский Дмитрий Альбертович, автор
|
| Библиографическое описание на языке оригинала |
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 |
| Аннотация |
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. |
| Ключевые слова |
Aquathermolysis, Density functional theory, Transition states, Reaction paths, Proton catalyzed reaction, Hydrolysis |
| Название журнала |
Computational and Theoretical Chemistry
|
| Ссылка для РПД |
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 |
| Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку |
https://repository.kpfu.ru/?p_id=129792 |
| Файлы ресурса | |
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|
Полная запись метаданных  |
| Поле DC |
Значение |
Язык |
| dc.contributor.author |
Аминова Роза Мухаметовна |
ru_RU |
| dc.contributor.author |
Лысогорский Юрий Вячеславович |
ru_RU |
| dc.contributor.author |
Таюрский Дмитрий Альбертович |
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/?p_id=129792 |
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 |
Статьи в зарубежных журналах и сборниках |
ru_RU |
|
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