The hybrid density functional B3LYP method was used to study the mechanism of the reaction of the stable aromatic bis(amino)silylene or related ring compounds with CCl4 or CHCl3 as observed by the groups of West and Gehrhus. The abstraction reaction mechanism proceeded through a disilene (a weak complex of two silylenes) resulting in low barrier of 7 and 16.8 kcal/mole, respectively, for CCl4 and CHCl3. In contrast, the sequential double insertion reaction of two separate silylenes gave highest barriers along the reaction paths, 33.8 and 52.5 kcal/mole, respectively, for CCl4 and CHCl3. This is an abstract of a paper presented at the 230th ACS National Meeting (Washington, DC 8/28/2005-9/1/2005).
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)