Author/Authors :
M?ndi، نويسنده , , Attila and Kom?romi، نويسنده , , Istv?n and Borb?s، نويسنده , , Anik? and Szikra، نويسنده , , Dezs? and Nagy، نويسنده , , Istv?n P. and Lipt?k، نويسنده , , Andr?s and Antus، نويسنده , , S?ndor، نويسنده ,
Abstract :
The potential energy surface for dioxolane ring-opening and hydride donation for the title compound has been mapped. The transition state (TS) was determined at various levels of theories and it has been proven by intrinsic reaction coordinate calculations that it connects the reactant to the product. The breaking of the O3–Cacetal bond and formation of the new H–C bond seems to occur in one (rate limiting) elementary step, which is, however, rather asynchronous.
Keywords :
quantum chemistry , Diphenylmethylene acetal , Partial hydrogenolysis , Chloroalane , Mechanistic study
