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DFT study of Raman scattering spectra of complexes of spiropyrans with the silver cluster

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Abstract

The computational simulation of structure, energy and spectral characteristics of spiropyrans and their complexes with the cluster containing ten silver atoms was carried out using the density functional theory method (B3LYP/6-31G(d,p)/SDD). A competitive coordination of oxygen-containing substituents in the indoline and benzopyran moieties in spirocyclic molecules to the metal atoms was studied and an effect of position of donor groups on the activity of CO vibrational bands was established in the calculated Raman spectra. We revealed compounds, whose trans-trans-trans isomers upon a complexation with the silver cluster are characterized by the more than 100 times enhanced activity of band associated with the valence vibrations of CO bond in the Raman spectrum.

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Authors and Affiliations

  1. Institute of Physical and Organic Chemistry of the Southern Federal University, 194/2 prosp. Stachki, 344090, Rostov-on-Don, Russian Federation

    A. A. Starikova, B. S. Lukyanov, E. L. Mukhanov, O. A. Komissarova & V. I. Minkin

  2. Don State Technical University, 1 pl. Gagarina, 344000, Rostov-on-Don, Russian Federation

    B. S. Lukyanov

  3. Yanka Kupala State University of Grodno, 22 ul. Ozheshko, 230023, Grodno, Belarus

    G. T. Vasilyuk & S. A. Maskevich

Authors
  1. A. A. Starikova
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  2. B. S. Lukyanov
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  3. E. L. Mukhanov
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  4. O. A. Komissarova
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  5. G. T. Vasilyuk
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  6. S. A. Maskevich
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  7. V. I. Minkin
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Correspondence to A. A. Starikova.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 0972–0979, June, 2018.

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Starikova, A.A., Lukyanov, B.S., Mukhanov, E.L. et al. DFT study of Raman scattering spectra of complexes of spiropyrans with the silver cluster. Russ Chem Bull 67, 972–979 (2018). https://doi.org/10.1007/s11172-018-2166-8

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  • DOI: https://doi.org/10.1007/s11172-018-2166-8

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