Quantum chemical modeling of ligand substitution in cationic nitrosyl iron complexes
作者： NS Emel’yanova , O Kh Poleshchuk , NA Sanina , SM Aldoshin , None
DOI: 10.1007/S11172-014-0553-3
关键词:
摘要: The substitution of the glutathione ligand for penicillamine and cysteamine ligands in cationic nitrosyl iron complexes with thiyl ligand, [Fe2(SC5H11NO2)2(NO)4]SO4·2H2O, [Fe2(S(CH)2NH3)2(NO)4]SO4·2H2O, was studied by quantum chemical methods. Quantum calculations were performed full geometry optimization starting final DFT method using local BP86 OPBE functionals. structures intermediate predicted. S-C bond is longer than other this type. calculated energy detachment from complex lower that ligand. does not require considerable can easily proceed aqueous solution, whereas reaction thermodynamically unfavorable.
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