PROMOTING ACCESS TO AFRICAN RESEARCH

South African Journal of Chemistry

Log in or Register to get access to full text downloads.

Remember me or Register



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

SW Hadebe, RS Robinson, HG Kruger

Abstract


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.

Keywords: Hydroboration, disproportionation, DFT, transition states, potential energy surface

PDF and Supplementry file attached




AJOL African Journals Online