Quantum chemical modeling of possible reactions of mononuclear iron nitrosyl complex [Fe(SC(NH2)2)2(NO)2]Cl•H2O in an aqueous solution

Possible reactions of the mononuclear iron nitrosyl complex [Fe(SC(NH 2 ) 2 ) 2 (NO) 2 ]Сl•H 2 O in an aqueous solution were studied using quantum chemical modeling. The electronic structures of the possible intermediates were examined by the NBO and AIM methods. The substitution of the thio ligand...

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Bibliographic Details
Published in:Russian chemical bulletin 2017-10, Vol.66 (10), p.1842-1846
Main Authors: Emel´yanova, N. S., Shmatko, N. Yu, Sanina, N. A., Aldoshin, S. M.
Format: Article
Language:English
Subjects:
Aqueous solutions
Chemical reactions
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
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Inorganic Chemistry
Iron
Modelling
Organic Chemistry
Quantum chemistry
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Summary:Possible reactions of the mononuclear iron nitrosyl complex [Fe(SC(NH 2 ) 2 ) 2 (NO) 2 ]Сl•H 2 O in an aqueous solution were studied using quantum chemical modeling. The electronic structures of the possible intermediates were examined by the NBO and AIM methods. The substitution of the thio ligand in the iron—sulfur nitrosyl complex by a water molecule and the formation of dimeric intermediate complexes were found to facilitate the NO-donation process.
ISSN:1066-5285
1573-9171
DOI:10.1007/s11172-017-1955-9