Quantum chemical modeling of possible reactions of mononuclear iron nitrosyl complex [Fe(SC(NH2)2)2(NO)2]Cl•H2O in an aqueous solution
- Authors: Emel´yanova N.S.1, Shmatko N.Y.1, Sanina N.A.1, Aldoshin S.M.1
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Affiliations:
- Institute of Problems of Chemical Physics, Russian Academy of Sciences
- Issue: Vol 66, No 10 (2017)
- Pages: 1842-1846
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/241417
- DOI: https://doi.org/10.1007/s11172-017-1955-9
- ID: 241417
Cite item
Abstract
Possible reactions of the mononuclear iron nitrosyl complex [Fe(SC(NH2)2)2(NO)2]Сl•H2O 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.
Keywords
About the authors
N. S. Emel´yanova
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Author for correspondence.
Email: n_emel@mail.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
N. Yu. Shmatko
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: n_emel@mail.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
N. A. Sanina
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: n_emel@mail.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432
S. M. Aldoshin
Institute of Problems of Chemical Physics, Russian Academy of Sciences
Email: n_emel@mail.ru
Russian Federation, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432