Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods
- Authors: Tsaturyan A.A.1, Shcherbakov I.N.1, Shvydko T.V.1, Kogan V.A.1
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Affiliations:
- Southern Federal University
- Issue: Vol 66, No 1 (2017)
- Pages: 23-29
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239777
- DOI: https://doi.org/10.1007/s11172-017-1694-y
- ID: 239777
Cite item
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.
About the authors
A. A. Tsaturyan
Southern Federal University
Author for correspondence.
Email: caturyan@sfedu.ru
Russian Federation, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
I. N. Shcherbakov
Southern Federal University
Email: caturyan@sfedu.ru
Russian Federation, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
T. V. Shvydko
Southern Federal University
Email: caturyan@sfedu.ru
Russian Federation, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
V. A. Kogan
Southern Federal University
Email: caturyan@sfedu.ru
Russian Federation, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006