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

, 
Viktor Borisovich Luzhkov 1, 2
Viktor Borisovich Luzhkov
, 
Nataliya Alekseevna Sanina 1, 2
Nataliya Alekseevna Sanina
, 
Sergei Mikhailovich Aldoshin 1, 2
Sergei Mikhailovich Aldoshin
10.1016/j.mencom.2022.07.010
Published 2022-07-01
Communication , Volume 32, Issue 4, 457-459
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Krapivin V. B. et al. Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 457-459.
GOST all authors (up to 50) Copy
Krapivin V. B., Luzhkov V. B., Sanina N. A., Aldoshin S. M. Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands // Mendeleev Communications. 2022. Vol. 32. No. 4. pp. 457-459.
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TY - JOUR
DO - 10.1016/j.mencom.2022.07.010
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.010
TI - Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands
T2 - Mendeleev Communications
AU - Krapivin, Vladimir Borisovich
AU - Luzhkov, Viktor Borisovich
AU - Sanina, Nataliya Alekseevna
AU - Aldoshin, Sergei Mikhailovich
PY - 2022
DA - 2022/07/01
PB - Mendeleev Communications
SP - 457-459
IS - 4
VL - 32
ER -
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@article{2022_Krapivin,
author = {Vladimir Borisovich Krapivin and Viktor Borisovich Luzhkov and Nataliya Alekseevna Sanina and Sergei Mikhailovich Aldoshin},
title = {Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {Mendeleev Communications},
month = {Jul},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.010},
number = {4},
pages = {457--459},
doi = {10.1016/j.mencom.2022.07.010}
}
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Krapivin, Vladimir Borisovich, et al. “Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands.” Mendeleev Communications, vol. 32, no. 4, Jul. 2022, pp. 457-459. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2022.07.010.

Keywords

chemical hardness
density functional theory
hydrolysis
iron complexes
nitrosyl complexes
sulfur complexes
thioformaldehyde

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.

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