Аннотация:
The mechanisms of hydrolysis of a model cationic dinitrosyl iron complex with a prototypic thioformaldehyde ligand have been studied using the density functional theory and polarizable continuum water model. The free-energy
calculations have predicted that the associative mechanism of the thioformaldehyde ligand removal has a ~34 kJ mol–1 lower activation barrier in water than the dissociative mechanism. The additional estimates of chemical hardness have provided useful qualitative characterization of the thio ligands binding.
Ключевые слова:iron complexes, sulfur complexes, nitrosyl complexes, thioformaldehyde, density functional theory, hydrolysis, chemical hardness.
Список цитирования