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Quantum chemistry of OsCl62− photoaquation products and the reaction scheme

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Abstract

Quantum chemical calculations (CASSCF and XMCQDPT level of theory, IMCP-SR1 and SBKJC basis sets) of the structures and electronic absorption spectra of the OsIVCl5(H2O)− and OsIVCl5(OH)2− complexes, which are the products of OsIVCl62− photoaquation, were performed. The satisfactory agreement between the experimental and calculated spectra was achieved using both triplet and quintet manifolds. The dissociation of the aquacomplex with the formation of the hydroxocomplex was explained by the thermochemical data.

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Authors and Affiliations

  1. Vologograd State University, 100 University Ave., 400062, Volgograd, Russian Federation

    Marina V. Rogozina & Roman G. Fedunov

  2. Voevodsky Institute of Chemical Kinetics and Combustion, 3 Institutskaya Str., 630090, Novosibirsk, Russian Federation

    Svetlana G. Matveeva & Evgeni M. Glebov

  3. Novosibirsk State University, 2 Pirogova Str., 630090, Novosibirsk, Russian Federation

    Evgeni M. Glebov

Authors
  1. Marina V. Rogozina
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  2. Svetlana G. Matveeva
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  3. Evgeni M. Glebov
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  4. Roman G. Fedunov
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Correspondence to Marina V. Rogozina.

Additional information

Electronic supplementary information (ESI) available: Raw data of quantum chemical calculations. See DOI: 10.1039/c8pp00553b

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Rogozina, M.V., Matveeva, S.G., Glebov, E.M. et al. Quantum chemistry of OsCl62− photoaquation products and the reaction scheme. Photochem Photobiol Sci 18, 1122–1129 (2019). https://doi.org/10.1039/c8pp00553b

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