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.
Citation:
V. B. Krapivin, V. B. Luzhkov, N. A. Sanina, S. M. Aldoshin, “Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands”, Mendeleev Commun., 32:4 (2022), 457–459
Linking options:
https://www.mathnet.ru/eng/mendc694
https://www.mathnet.ru/eng/mendc/v32/i4/p457
This publication is cited in the following 6 articles:
Gertz I. Likhtenshtein, Enzyme Catalysis Today and the Chemistry of the 21st Century, 2025, 439
Victor B. Luzhkov, Vladimir B. Krapivin, Natalia A. Sanina, Sergey M. Aldoshin, “Thio ligand binding in dinitrosyl iron-sulfur complexes: Quantitative structure–activity relationships”, Polyhedron, 257 (2024), 117013
Juan Carlos Moreno-Piraján, Liliana Giraldo Gutiérrez, Fernando Gómez-Granados, Diana Cristina Hernández-Monje, Calorimetric Methods for the Characterization of Porous Materials, 2024, 153
V. B. Krapivin, V. B. Luzhkov, N. A. Sanina, “Theoretical study of stability of dinitrosyl iron(i) complexes with thiocarbonyl ligands”, Russ Chem Bull, 73:11 (2024), 3196
V. B. Luzhkov, V. B. Krapivin, N. A. Sanina, S. M. Aldoshin, “Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]+”, Russ. J. Phys. Chem., 97:5 (2023), 813
V. B. Luzhkov, V. B. Krapivin, N. A. Sanina, S. M. Aldoshin, “Theoretical Study of the Hydrolysis of Iron–Sulfur–Nitrosyl Complex [Fe(NO)2(SCH2)2]+”, Russian Journal of Physical Chemistry, 97:5 (2023), 607
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