Reaction of Sc+ (1D, 3D) with H2O, NH3, and CH4:: A density functional study

Density Functional Theory has been used to explore quantitative details-of the potential energy hypersurface 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 H-2 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 reaction is a spin-forbidden process. Indeed, it starts in the triplet ground state and ends in the singlet state, the change of the spin state probably occurring immediately after the formation of the electrostatic complex intermediate.