Experimental and quantum chemical modeling of the influence of the pH of the medium on the NO-donor activity of the mononuclear nitrosyl iron complex [Fe(SC(NH2)2)2(NO)2]Сl•H2O

Autor:	Nina S. Emel’yanova, N. Yu. Shmatko, S. M. Aldoshin, P. Yu. Barzilovich, Natalia A. Sanina
Rok vydání:	2015
Předmět:	Quantum chemical Aqueous solution 010405 organic chemistry Ligand Chemistry Inorganic chemistry General Chemistry 010402 general chemistry Electrochemistry 01 natural sciences 0104 chemical sciences No donors chemistry.chemical_compound Thiourea Iron complex Density functional theory
Zdroj:	Russian Chemical Bulletin. 64:2344-2350
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-015-1162-5
Popis:	The electrochemical method and quantum chemical modeling were used to study the NO-donor activity of the mononuclear nitrosyl complex with the thiourea ligand and the influence of the pH of the medium on the reaction. It is shown experimentally that this complex evolves nitrogen monoxide and the character of this process depends on the pH of the medium. For a neutral medium, the curve of nitrogen monoxide evolution reaches a plateau, whereas the curve increases linearly with time for an alkaline medium. The quantum chemical modeling (using DFT methods with the B3LYP and BP86 functionals) of possible processes in an aqueous solution of the complex in neutral and alkaline media allowed us to propose the schemes of the NO-donation reaction, which explain the experimental data on the pH effect.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7479c0a16ccffd777e35386f83171a95 https://doi.org/10.1007/s11172-015-1162-5 Zobrazit plný text záznamu Full text from SpringerLink