| Abstract
| - Density Functional Theory has been used to explore quantitative details of the potential energyhypersurface for the insertion reaction of scandium ion into the O−H, N−H, and C−H bond of water, ammonia,and methane molecules leading to H2 elimination. Both singlet and triplet state channels have been considered.On the basis of the obtained results, it is possible to conclude that for the molecules considered the reactionis a spin-forbidden process. Indeed, it starts in the triplet ground state and ends in the singlet state, the changeof the spin state probably occurring immediately after the formation of the electrostatic complex intermediate.
|
