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Interaction of Carbon Monoxide with Transition Metal Phthalocyanines

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Abstract

Structural parameters of four complexes formed as a result of the interaction of carbon monoxide with cobalt(II), nickel(II), copper(II), and zinc(II) phthalocyanines are calculated by density functional theory methods. Changes in molecular and electronic structures caused by CO adsorption are analyzed for 3d-metal phthalocyanines studied. The mentioned gas is found to form the strongest complex with cobalt(II) phthalocyanine while the greatest charge transfer occurs during adsorption of carbon monoxide on the surface of the zinc(II) phthalocyanine molecule.

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Funding

The work was supported by the Russian Science Foundation (grant No. 21-73-00276).

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  1. Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    A. S. Nizovtsev

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 7, 113185.https://doi.org/10.26902/JSC_id113185

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Nizovtsev, A.S. Interaction of Carbon Monoxide with Transition Metal Phthalocyanines. J Struct Chem 64, 1275–1282 (2023). https://doi.org/10.1134/S0022476623070119

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