Application of density functional theory and optical spectroscopy for the prediction of the photophysical properties of Р-pyridylphospholanes


The spatial and electronic structure of a series of pyridyl-containing phospholanes, which are potential ligands for the synthesis of luminescent transition metal complexes, was studied using Raman, IR and UV spectroscopy in combination with quantum chemical calculations. A series of model 1-(pyridin-2-yl)phospholane derivatives with various substituents in the pyridyl fragment was considered. Correlations between electronic structure, spectral characteristics, as well as position and nature of substituents were revealed. The obtained results can be used for rational design of complexes with specified optical properties.

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Correspondence to T. P. Gerasimova.

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Dedicated to Academician of the Russian Academy of Sciences A. I. Konovalov on the occasion of his 85th birthday.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 0254–0261, February, 2019.

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Gerasimova, T.P., Shamsieva, A.V., Strelnik, I.D. et al. Application of density functional theory and optical spectroscopy for the prediction of the photophysical properties of Р-pyridylphospholanes. Russ Chem Bull 68, 254–261 (2019).

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Key words

  • quantum-chemical computations
  • vibrational spectroscopy
  • pyridyl-containing phospholanes