The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))

The mechanism of the (CH(3))(2)CCH(2)+H(2)O→(CH(3))(3)COH reaction catalyzed by two strong acids (H(2)SO(4) and HSbF(6)) 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 molec...

Descripción completa

Detalles Bibliográficos
Autores principales: Brzeski, Jakub, Skurski, Piotr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6667991/
https://www.ncbi.nlm.nih.gov/pubmed/31388578
http://dx.doi.org/10.1016/j.heliyon.2019.e02133
_version_ 1783440135272005632
author Brzeski, Jakub
Skurski, Piotr
author_facet Brzeski, Jakub
Skurski, Piotr
author_sort Brzeski, Jakub
collection PubMed
description The mechanism of the (CH(3))(2)CCH(2)+H(2)O→(CH(3))(3)COH reaction catalyzed by two strong acids (H(2)SO(4) and HSbF(6)) 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 HSbF(6) superacid plays the catalyst role.
format Online
Article
Text
id pubmed-6667991
institution National Center for Biotechnology Information
language English
publishDate 2019
publisher Elsevier
record_format MEDLINE/PubMed
spelling pubmed-66679912019-08-06 The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5)) Brzeski, Jakub Skurski, Piotr Heliyon Article The mechanism of the (CH(3))(2)CCH(2)+H(2)O→(CH(3))(3)COH reaction catalyzed by two strong acids (H(2)SO(4) and HSbF(6)) 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 HSbF(6) superacid plays the catalyst role. Elsevier 2019-07-29 /pmc/articles/PMC6667991/ /pubmed/31388578 http://dx.doi.org/10.1016/j.heliyon.2019.e02133 Text en © 2019 The Authors http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Article
Brzeski, Jakub
Skurski, Piotr
The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title_full The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title_fullStr The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title_full_unstemmed The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title_short The mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (H(2)SO(4)) and Lewis-Brønsted superacid (HF/SbF(5))
title_sort mechanisms of isobutene hydration yielding tert-butanol catalyzed by a strong mineral acid (h(2)so(4)) and lewis-brønsted superacid (hf/sbf(5))
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6667991/
https://www.ncbi.nlm.nih.gov/pubmed/31388578
http://dx.doi.org/10.1016/j.heliyon.2019.e02133
work_keys_str_mv AT brzeskijakub themechanismsofisobutenehydrationyieldingtertbutanolcatalyzedbyastrongmineralacidh2so4andlewisbrønstedsuperacidhfsbf5
AT skurskipiotr themechanismsofisobutenehydrationyieldingtertbutanolcatalyzedbyastrongmineralacidh2so4andlewisbrønstedsuperacidhfsbf5
AT brzeskijakub mechanismsofisobutenehydrationyieldingtertbutanolcatalyzedbyastrongmineralacidh2so4andlewisbrønstedsuperacidhfsbf5
AT skurskipiotr mechanismsofisobutenehydrationyieldingtertbutanolcatalyzedbyastrongmineralacidh2so4andlewisbrønstedsuperacidhfsbf5

Ejemplares similares