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Nature of HOMO and LUMO Molecular Orbitals in Complexes of Phthalocyanines with p-, d0- and d10-Elements

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, AND SPECTROSCOPY
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Abstract

The nature of frontier molecular orbitals in complexes of phthalocyanines with p-, d0-, and d10-elements (magnesium, zinc, aluminum, gallium, and silicon) has been established by means of quantum chemical calculations. The results of the calculations prove that the highest occupied molecular orbital and the lowest unoccupied molecular orbital in the p-, d0-, and d10-complexes are localized on the macrocyclic ligands and do not involve the central cation.

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Funding

The work was performed within the State Assignment (theme 0082-2018-0006, registration number AAAA-A18-118020890097-1) of the Ministry of Science and Higher Education of the Russian Federation.

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Authors and Affiliations

  1. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    A. V. Lobanov

  2. Moscow State Pedagogical University, Institute of Biology and Chemistry, Moscow, Russia

    A. V. Lobanov

  3. Moscow State University, Moscow, Russia

    M. Ya. Melnikov

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  1. A. V. Lobanov
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  2. M. Ya. Melnikov
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Correspondence to A. V. Lobanov.

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Lobanov, A.V., Melnikov, M.Y. Nature of HOMO and LUMO Molecular Orbitals in Complexes of Phthalocyanines with p-, d0- and d10-Elements. Russ. J. Phys. Chem. B 13, 565–568 (2019). https://doi.org/10.1134/S1990793119040110

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  • DOI: https://doi.org/10.1134/S1990793119040110

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