The mechanism of tert-butylthiol formation via hydrosulfurization of isobutene catalyzed by superacids (HBF4, HAsF6, and HSbF6)

Jakub Brzeski , Marcin Czapla , Piotr Skurski

Abstract

The mechanism of the (CH3)2CCH2+H2S→(CH3)3CSH reaction catalyzed by various superacids (HBF4, HAsF6, and HSbF6) was investigated theoretically using the ab initio CCSD(T) and MP2 methods and the aug-cc-pVDZ/LANL2DZ basis sets. The effects of surrounding solvent molecules were approximated by employing the PCM solvation model. The most important findings include the observation that each superacid considered is capable of effectively catalyzing isobutene hydrosulfurization as it reduces the activation barrier by ca. 95% in comparison to the uncatalyzed process.
Author Jakub Brzeski (FCh / KChBionieorg. / LII)
Jakub Brzeski,,
- Laboratory of Intermolecular Interactions
, Marcin Czapla (FCh / DTCh / LQCh)
Marcin Czapla,,
- Laboratory of Quantum Chemistry
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
Journal seriesChemical Physics Letters, ISSN 0009-2614, (N/A 70 pkt)
Issue year2019
Vol732
Pages1-5
Publication size in sheets0.5
Article number136641
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy
DOIDOI:10.1016/j.cplett.2019.136641
URL https://doi.org/10.1016/j.cplett.2019.136641
Languageen angielski
Score (nominal)70
Score sourcejournalList
ScoreMinisterial score = 70.0, 22-05-2020, ArticleFromJournal
Publication indicators Scopus Citations = 1; WoS Citations = 0; Scopus SNIP (Source Normalised Impact per Paper): 2018 = 0.634; WoS Impact Factor: 2018 = 1.901 (2) - 2018=1.696 (5)
Citation count*1 (2020-05-17)
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