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A density functional theory study of the hydrogenolysis and elimination reactions of C2H5SH on the catalytically active (100) edge of 2H-MoS2

✍ Scribed by Teodora Todorova; Roel Prins; Thomas Weber


Book ID
113686163
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
826 KB
Volume
246
Category
Article
ISSN
0021-9517

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An alternative mechanism of BH2SH format
✍ Alexander M. Mebel; Djamaladdin G. Musaev; Keiji Morokuma πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 411 KB

An alternative mechanism of mercaptoborane, BH,SH, formation is proposed for the reaction of BzHs with SH2. It involves concerted elimination of BH3 and H2 from the H2SB2Hs complex and the highest energy on the pathway relative to SH, + B2H6 is 27.4 kcal/mol at MP4(SDTQ)/6-31 +G(2d, p)//MP2(FULL)/6\