TDDFT-modeling of theoretical UV spectra of binuclear sulfur-containing iron nitrosyl clusters and products of their decomposition


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The UV spectra of four binuclear sulfur-containing iron nitrosyl clusters, namely, cationic Fe2{[S(CH2)2NH3]2(NO)4}SO4·2.5H20 and Fe2[(SC5H11NO2)2(NO)4]SO4·5H2O, anionic Na2[Fe2(S2O3)2(NO)4]·4H2O, and neutral [Fe2(SC5H6)2(NO)4], were modeled using time-dependent density functional theory (TDDFT) and compared with experimental results. It was determined that the strong bands at 310 and 360 nm in the experimental spectra correspond to electronic transitions (Fe—NO) → π*(Fe—NO), but the unshared electron pairs of sulfur atoms also contribute. The presence of an aromatic ring in the sulfur-containing ligand changes the form of the UV spectrum, as was observed in the experiment. Strong characteristic bands are absent from the theoretical spectra of possible products.

Sobre autores

N. Emel’yanova

Institute of Problems of Chemical Physics, Russian Academy of Sciences; Lomonosov Moscow State University, Department of Chemistry

Autor responsável pela correspondência
Email: n_emel@mail.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432; 1 Leninskie Gory, Moscow, 119991

O. Pokidova

Institute of Problems of Chemical Physics, Russian Academy of Sciences

Email: n_emel@mail.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432

N. Sanina

Institute of Problems of Chemical Physics, Russian Academy of Sciences; Lomonosov Moscow State University, Department of Chemistry

Email: n_emel@mail.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432; 1 Leninskie Gory, Moscow, 119991

S. Aldoshin

Institute of Problems of Chemical Physics, Russian Academy of Sciences; Lomonosov Moscow State University, Department of Chemistry

Email: n_emel@mail.ru
Rússia, 1 prosp. Akad. Semenova, Chernogolovka, Moscow Region, 142432; 1 Leninskie Gory, Moscow, 119991

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