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Infrared photodissociation spectroscopy of di-manganese oxide cluster cations.
Phys Chem Chem Phys ; 21(43): 23922-23930, 2019 Nov 21.
Artigo em Inglês | MEDLINE | ID: mdl-31661104
Infrared multiple-photon dissociation (IR-MPD) spectroscopy and density functional theory (DFT) calculations have been employed to elucidate the geometric structure of a series of di-manganese oxide clusters Mn2Ox+ (x = 4-7). The theoretical exploration predicts that all investigated clusters contain a rhombus-like Mn2O2 core with up to four, terminally bound, oxygen atoms. The short Mn-O bond length of the terminal oxygen atoms of ≤1.58 Å indicates triple bond character instead of oxyl radical formation. However, the IR-MPD spectra reveal that higher energy isomers with up to two O2 molecules η2-coordinated to the cluster core can be kinetically trapped under the given experimental conditions. In these complexes, all O2 units are activated to superoxide species. In addition, the sequential increase of the oxygen content in the cluster allows for a controlled increase of the positive charge localized on the Mn atoms reaching a maximum for Mn2O7+.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: Phys Chem Chem Phys Assunto da revista: Biofísica / Química Ano de publicação: 2019 Tipo de documento: Artigo País de afiliação: Alemanha