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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.

Graphical abstract: Quantum chemistry of OsCl62− photoaquation products and the reaction scheme

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Publication details

The article was received on 03 Dec 2018, accepted on 01 Feb 2019 and first published on 13 Feb 2019


Article type: Paper
DOI: 10.1039/C8PP00553B
Citation: Photochem. Photobiol. Sci., 2019, Advance Article

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    Quantum chemistry of OsCl62− photoaquation products and the reaction scheme

    M. V. Rogozina, S. G. Matveeva, E. M. Glebov and R. G. Fedunov, Photochem. Photobiol. Sci., 2019, Advance Article , DOI: 10.1039/C8PP00553B

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