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

被引：3
作者：
Krapivin, Vladimir B. [1 ]
Luzhkov, Victor B. [1 ,2 ]
Sanina, Natalia A. [1 ,2 ]
Aldoshin, Sergey M. [1 ,2 ]
机构：
[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Region, Russia
[2] Moscow MV Lomonosov State Univ, Dept Fundamental Physicochem Engn, Moscow 119991, Russia
来源：
MENDELEEV COMMUNICATIONS | 2022年 / 32卷 / 04期
关键词：
iron complexes; sulfur complexes; nitrosyl complexes; thioformaldehyde; density functional theory; hydrolysis; chemical hardness; NITRIC-OXIDE; HYDROLYSIS;
D O I：
10.1016/j.mencom.2022.07.010
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 similar to 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.
引用
收藏
页码：457 / 459
页数：3
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共 29 条
  • [11] Theoretical studies of the hydrolysis of the methyl phosphate anion
    Hu, CH
    Brinck, T
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (27) : 5379 - 5386
  • [12] Nitrosyl iron complexes-synthesis, structure and biology
    Lewandowska, Hanna
    Kalinowska, Monika
    Brzoska, Kamil
    Wojciuk, Karolina
    Wojciuk, Grzegorz
    Kruszewski, Marcin
    [J]. DALTON TRANSACTIONS, 2011, 40 (33) : 8273 - 8289
  • [13] Bioinorganic Chemistry of the Natural [Fe(NO)2] Motif: Evolution of a Functional Model for NO-Related Biomedical Application and Revolutionary Development of a Translational Model!
    Lu, Tsai-Te
    Wang, Yun-Ming
    Hung, Chen-Hsiung
    Chiou, Show-Jen
    Liaw, Wen-Feng
    [J]. INORGANIC CHEMISTRY, 2018, 57 (20) : 12425 - 12443
  • [14] Computational and NMR study of quaternary ammonium ion conformations in solution
    Luzhkov, VB
    Österberg, F
    Acharya, P
    Chattopadhyaya, J
    Åqvist, J
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2002, 4 (19) : 4640 - 4647
  • [15] Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
    Marenich, Aleksandr V.
    Cramer, Christopher J.
    Truhlar, Donald G.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (18) : 6378 - 6396
  • [16] ABSOLUTE HARDNESS - COMPANION PARAMETER TO ABSOLUTE ELECTRONEGATIVITY
    PARR, RG
    PEARSON, RG
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (26) : 7512 - 7516
  • [17] Chemical hardness and density functional theory
    Pearson, RG
    [J]. JOURNAL OF CHEMICAL SCIENCES, 2005, 117 (05) : 369 - 377
  • [18] Features of the decomposition of the neutral nitrosyl iron complexes with aryl-containing thiolate ligands in various solvents. Reaction with glutathione
    Pokidova, O. V.
    Emel'yanova, N. S.
    Shkondina, N. I.
    Kotel'nikov, A. I.
    Syrtsova, L. A.
    Sanina, N. A.
    Aldoshin, S. M.
    [J]. RUSSIAN CHEMICAL BULLETIN, 2017, 66 (05) : 821 - 827
  • [19] Effect of albumin on the transformation of dinitrosyl iron complexes with thiourea ligands
    Pokidova, Olesya, V
    Luzhkov, Victor B.
    Emel'yanova, Nina S.
    Krapivin, Vladimir B.
    Kotelnikov, Alexander, I
    Sanina, Natalia A.
    Aldoshin, Sergey M.
    [J]. DALTON TRANSACTIONS, 2020, 49 (36) : 12674 - 12685
  • [20] Decomposition of the binuclear nitrosyl iron complex with thiosulfato ligands in aqueous solutions: Experimental and theoretical study
    Pokidova, Olesya, V
    Emel'yanova, Nina S.
    Psikha, Boris L.
    Kulikov, Alexander, V
    Tretyakov, Bogdan A.
    Kotel'nikov, Alexander, I
    Sanina, Natalia A.
    Aldoshin, Sergey M.
    [J]. INORGANICA CHIMICA ACTA, 2020, 502 (502)
123