Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligandsстатья
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 6 июля 2022 г.
Аннотация:The mechanisms of hydrolysis of a model cationic dinitrosyliron complex with a prototypic thioformaldehyde ligandhave been studied using the density functional theory andpolarizable continuum water model. The free-energycalculations have predicted that the associative mechanismof the thioformaldehyde ligand removal has a ~34 kJ mol–1lower activation barrier in water than the dissociativemechanism. The additional estimates of chemical hardnesshave provided useful qualitative characterization of the thioligands binding.