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Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands

Abstract : Detailed theoretical studies of Ni(II) complexes in a distorted square planar form and containing dithio and (P,P) chelating ligands were performed. These Ni(II) complexes are investigated for their use in dye-sensitized solar cells (DSSC). Structures and UV-Vis spectra are calculated at density functional theory (DFT) and time-dependent density functional theory (TD-DFT) theories using B3LYP and CAM-B3LYP functionals and 6-31G(d,p) and 6-31G+(d) basis set. Geometry optimizations result in excellent agreement with the experimental results. Moreover, the analysis of the frontier molecular orbitals (FMOs) allowed a detailed assignment and a clear analysis of the electronic transitions. The TD-DFT calculations reproduce the main spectroscopic properties observed and substituent effects. The results reveal that all absorption spectra are characterized by mixed character mainly dominated by metal to ligand and ligand to ligand charge transfer (MLCT and LLCT). We unveil how the substituent variations affect the DSSCs features of the complexes.
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Submitted on : Thursday, March 19, 2020 - 3:12:10 PM
Last modification on : Friday, August 5, 2022 - 9:27:57 AM
Long-term archiving on: : Saturday, June 20, 2020 - 4:37:11 PM

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Sefia Brahim, Houari Brahim, Stéphane Humbel, Ali Rahmouni. Computational studies of Ni(II) photosensitizers complexes containing 1,1′-bis(diphenylphosphino)ferrocene and dithio ligands. Canadian Journal of Chemistry, NRC Research Press, 2020, 94 (4), pp.194-203. ⟨10.1139/cjc-2019-0168⟩. ⟨hal-02512291⟩

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