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Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods

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Abstract

Density functional calculations of the geometries, electronic structures, and spectral properties of a series of iron(II) and ruthenium(II) complexes with 4,4´,4´,4´´-substituted 2,2´:6´2´´:6´´,2´´´-quaterpyridines were carried out. A high-spin state is characteristic of the iron(II) complexes with Cl, NO, CNS, and I as axial ligands while a low-spin state is characteristic of the iron(II) complex with a CN axial ligand. Calculations of the complexes with the nitroxide ligand predict intense absorption in a wide wavelength range up to the IR region.

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Correspondence to A. A. Tsaturyan.

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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 0023—0029, January, 2017.

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Tsaturyan, A.A., Shcherbakov, I.N., Shvydko, T.V. et al. Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods. Russ Chem Bull 66, 23–29 (2017). https://doi.org/10.1007/s11172-017-1694-y

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  • DOI: https://doi.org/10.1007/s11172-017-1694-y

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