Abstract
The X-ray spectroscopy and X-ray electron study of the electronic structure of unsubstituted phthalocyanines MPcH16 and hexadecafluorophthalocyanines MPcF16 with M = Cu, Co is reported. Quantum-chemical calculation of the electronic structure of these compounds was performed. The calculation was used to analyze the metal-ligand electronic interaction in the complexes. The theoretically calculated energy position and composition of the highest occupied molecular orbitals were compared with experimental data obtained from X-ray fluorescence spectra.
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Original Russian Text Copyright © 2011 by G. I. Semushkina, L. N. Mazalov, N. A. Kryuchkova, A. I. Boronin, R. V. Gulyaev, T. V. Basova, and V. A. Plyashkevich
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Translated from Zhurnal Strukturnoi Khimii, Vol. 52, Supplement, pp. S27–S39, 2011.
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Semushkina, G.I., Mazalov, L.N., Kryuchkova, N.A. et al. XES and quantum chemical investigation of the electronic structure of phthalocyanine complexes MPcH16 and MPcF16 with M = Cu, Co. J Struct Chem 52 (Suppl 1), 21–35 (2011). https://doi.org/10.1134/S0022476611070031
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DOI: https://doi.org/10.1134/S0022476611070031