South African Journal of Chemistry
versão On-line ISSN 1996-840X
versão impressa ISSN 0379-4350
HADEBE, Siphamandla W.; ROBINSON, Ross S. e KRUGER, Hendrik G.. A mechanistic study of hydroboration of 1-octene with 1,3,2-dithiaborolane and 1,3,2-dithiaborinane: Part 2. A DFT study of disproportionation and hydroboration. S.Afr.j.chem. (Online) [online]. 2009, vol.62, pp.84-87. ISSN 1996-840X.
The hydroboration reactions of propene with 1,3,2-dithiaborolane and 1,3,2-dithiaborinane in their ground states have been studied using density functional theory (DFT) at the B3LYP/3-21 + G and B3LYP/6-31 + G(d) levels. Hydroboration and disproportionation transition states have been determined and activation energies for these transition states were compared. It has been shown that hydroboration reactions require slightly higher activation energies than disproportionation, and yield thermodynamically more stable products.
Palavras-chave : Hydroboration; disproportionation; DFT; transition states; potential energy surface.