This article is cited in 6 papers

Communications

Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands

V. B. Krapivin^a, V. B. Luzhkov^ab, N. A. Sanina^ab, S. M. Aldoshin<sup>ab

a</sup> Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation
^b Department of Fundamental Physical and Chemical Engineering, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: 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.

Keywords: iron complexes, sulfur complexes, nitrosyl complexes, thioformaldehyde, density functional theory, hydrolysis, chemical hardness.

Language: English

DOI: 10.1016/j.mencom.2022.07.010

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