The mechanism of tert-butylthiol formation via hydrosulfurization of isobutene catalyzed by superacids (HBF4, HAsF6, and HSbF6)
Jakub Brzeski , Marcin Czapla , Piotr Skurski
AbstractThe 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.
|Journal series||Chemical Physics Letters, ISSN 0009-2614, (N/A 70 pkt)|
|Publication size in sheets||0.5|
|Score||= 70.0, 22-05-2020, ArticleFromJournal|
|Publication indicators||= 1; = 0; : 2018 = 0.634; : 2018 = 1.901 (2) - 2018=1.696 (5)|
|Citation count*||1 (2020-05-17)|
* presented citation count is obtained through Internet information analysis and it is close to the number calculated by the Publish or Perish system.