The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5)
The mechanism of the (CH3)2CCH2+H2O→(CH3)3COH reaction catalyzed by two strong acids (H2SO4 and HSbF6) was investigated theoretically using the ab initio MP2 and CCSD(T) methods and the aug-cc-pVDZ/LANL2DZ and aug-cc-pVTZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approxim...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-07-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844019357937 |
| _version_ | 1819050506349182976 |
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| author | Jakub Brzeski Piotr Skurski |
| author_facet | Jakub Brzeski Piotr Skurski |
| author_sort | Jakub Brzeski |
| collection | DOAJ |
| description | The mechanism of the (CH3)2CCH2+H2O→(CH3)3COH reaction catalyzed by two strong acids (H2SO4 and HSbF6) was investigated theoretically using the ab initio MP2 and CCSD(T) methods and the aug-cc-pVDZ/LANL2DZ and aug-cc-pVTZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approximated by employing the polarized continuum solvation model. The most important findings include the observation that both acids are capable of catalyzing isobutene hydration but the reaction is predicted to proceed faster when the HSbF6 superacid plays the catalyst role. |
| first_indexed | 2024-12-21T11:49:08Z |
| format | Article |
| id | doaj.art-b05cd3c158124a41bb87ab794ae16abe |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-12-21T11:49:08Z |
| publishDate | 2019-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-b05cd3c158124a41bb87ab794ae16abe2022-12-21T19:05:06ZengElsevierHeliyon2405-84402019-07-0157e02133The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5)Jakub Brzeski0Piotr Skurski1Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, PolandCorresponding author.; Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, PolandThe mechanism of the (CH3)2CCH2+H2O→(CH3)3COH reaction catalyzed by two strong acids (H2SO4 and HSbF6) was investigated theoretically using the ab initio MP2 and CCSD(T) methods and the aug-cc-pVDZ/LANL2DZ and aug-cc-pVTZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approximated by employing the polarized continuum solvation model. The most important findings include the observation that both acids are capable of catalyzing isobutene hydration but the reaction is predicted to proceed faster when the HSbF6 superacid plays the catalyst role.http://www.sciencedirect.com/science/article/pii/S2405844019357937Organic chemistryPhysical chemistryCatalysisab initio calculationsReaction mechanismSuperacid |
| spellingShingle | Jakub Brzeski Piotr Skurski The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) Heliyon Organic chemistry Physical chemistry Catalysis ab initio calculations Reaction mechanism Superacid |
| title | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) |
| title_full | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) |
| title_fullStr | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) |
| title_full_unstemmed | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) |
| title_short | The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H2SO4) and Lewis-Brønsted superacid (HF/SbF5) |
| title_sort | mechanisms of isobutene hydration yielding tert butanol catalyzed by a strong mineral acid h2so4 and lewis bronsted superacid hf sbf5 |
| topic | Organic chemistry Physical chemistry Catalysis ab initio calculations Reaction mechanism Superacid |
| url | http://www.sciencedirect.com/science/article/pii/S2405844019357937 |
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