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Эта публикация цитируется в 4 научных статьях (всего в 4 статьях)
Decomposition of dinitrosyl iron complex with thioformaldehyde ligands in water: reaction mechanisms and the role of chemical hardness of ligands
V. B. Krapivina, V. B. Luzhkovab, N. A. Saninaab, S. M. Aldoshinab
a 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
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.
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc694
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