Thio ligand binding in dinitrosyl iron-sulfur complexes: Quantitative structure–activity relationshipsстатья
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Дата последнего поиска статьи во внешних источниках: 19 июня 2024 г.
Аннотация:Energies of the Fe–S coordination bonds D298(Fe − S) in dinitrosyl iron-sulfur complexes [Fe+(NO)2L2] (DNICs) have been determined from the DFT calculations at the TPSSH/def2-TZVP level of theory and implicit water model. The thio ligand (L) abstraction and exchange for H 2 O molecule were considered for 26 thiocarbonyl and thiolate DNICs. Quantitative structure–activity relationships have been examined between D298(Fe − S) and the reactivity indices (RI) of free L. The Fe–S bond energies and the energies of hydrolysis in DNICs linearly correlate with the partial electronic charge on S and properties derived from the energies of frontier MOs in L. Two-parameter linear regression models based on RI of only a free L were built to evaluate stability of DNICs in hydrolysis of L or substitution for other thio ligands. In particular, the predicted D298(Fe − S) of glutathione in DNIC qualitatively agree with the known experimental data on iron-sulfur-nitrosyl complexes.