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Modern quantum-chemical methods have been used to model and assign the bands of the electronic spectrum in the near UV–visible region of a structurally intricate metal complex with organometallic σ and π bonds. The properties of the frontier and nearest molecular orbitals and the nature of the electronic transitions with ligand-to-metal charge transfer have been estimated.
Properties of frontier orbitals and low-energy electronic transitions in a d0-organometallic complex have been studied by TDDFT and DFT methods using B3LYP hybrid functional and 3-21G*, 6-31G**, SDD, CEP-121G, and DGDZVP basis sets. It has been shown that the electronic transition between frontier orbitals in the excitation and absorption spectra is associated with charge transfer mainly from π-type...
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