Email this article Quantum chemical approaches to the study of Fe—S bond in Roussin’s red esters: replacement of functional ligands by glutathione
- Authors: Emel’yanova N.S.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 65, No 8 (2016)
- Pages: 1945-1950
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/238698
- DOI: https://doi.org/10.1007/s11172-016-1534-5
- ID: 238698
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Abstract
Density functional quantum chemical calculations of Roussin’s red esters with phenyl [Fe2(SPh)2(NO)4] and ortho-aminophenyl [Fe2(SC6H4NH2)2(NO)4] ligands, as well as products of partial and complete replacement of functional ligands by glutathione were carried out. Main characteristics of the Fe—S bonds in these compounds were estimated within the framework of the NBO approach and the AIM theory. The possibility for ligand substitution reactions to occur was demonstrated. A possible mechanism of these processes is proposed.
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. 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
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