Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods
- 作者: Tsaturyan A.1, Shcherbakov I.1, Shvydko T.1, Kogan V.1
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隶属关系:
- Southern Federal University
- 期: 卷 66, 编号 1 (2017)
- 页面: 23-29
- 栏目: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239777
- DOI: https://doi.org/10.1007/s11172-017-1694-y
- ID: 239777
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详细
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.
作者简介
A. Tsaturyan
Southern Federal University
编辑信件的主要联系方式.
Email: caturyan@sfedu.ru
俄罗斯联邦, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
I. Shcherbakov
Southern Federal University
Email: caturyan@sfedu.ru
俄罗斯联邦, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
T. Shvydko
Southern Federal University
Email: caturyan@sfedu.ru
俄罗斯联邦, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006
V. Kogan
Southern Federal University
Email: caturyan@sfedu.ru
俄罗斯联邦, 105/42 ul. B. Sadovaya, Rostov-on-Don, 344006