T. A. Savinykh, A. F. Shestakov, N. V. Bardina, T. A. Bazhenova, Yu. M. Shulga, “Density functional theoretical study of the electronic structure and vibrational spectra of a polynuclear [Mg2(MeOH)4Mo8O22(OMe)6]2− complex”, Mendeleev Commun., 18:3 (2008), 128

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Density functional theoretical study of the electronic structure and vibrational spectra of a polynuclear [Mg₂(MeOH)₄Mo₈O₂₂(OMe)₆]²⁻ complex

T. A. Savinykh, A. F. Shestakov, N. V. Bardina, T. A. Bazhenova, Yu. M. Shulga

Institute of Problems of Chemical Physics, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation

Аннотация: The molecular and electronic structures and the vibrational spectra of the mixed-valence Mg–Mo cluster [Mg₂(MeOH)₄₋Mo₄^VIMo₄^VO₂₂(OMe)₆]²⁻ were calculated to locate two pairs of Mo^V centers with strong Mo–Mo bonding.

Язык публикации: английский

DOI: 10.1016/j.mencom.2008.05.005