Iranian Journal of Chemistry

Iranian Journal of Chemistry

Theoretical study of the effect of different anchoring groups on the structural, electronic and optical properties of platinum (II) bipyridine maleonitrile dithiolate complexes

Document Type : Original Article

Authors
Parisa Hossienpour
sepideh samiee
Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
10.22036/cr.2025.490191.1261
Abstract
Solar energy, as the most important source of clean and renewable energy, can be a suitable alternative to fossil fuels. In this context, diimine-dithiolate complexes [M(diimine)(dithiolate)] have attracted much attention as sensitizers in DSSC due to their interesting electronic properties and luminescence. In this regard, a series of platinum (II) complexes of bipyridine maleonitrile dithiolate [Pt(R,R-bpy)(mnt)] were designed with five different anchoring groups (R = B(OH)2, PO3H2, COOH, SO3H, COH). The structural, electronic, and optical properties using density functional theory (DFT) and time-dependent DFT (TDDFT) have been studied in both gas and solvent phases. The electronic structure based on natural bonding orbitals (NBO) was also reported. The calculations indicate that the energy gap (Eg) decreases with the attaching of the anchoring groups on the bipyridine (bpy) ligand. TD-DFT results show that the calculated UV-vis absorption spectrum shifts to longer wavelengths and the absorption intensity increases with the presence of these groups. Furthermore, the values of light-harvesting efficiency (LHE) were also calculated and compared to each other. Thus, this research offers valuable insights for the molecular design of sensitizers used in dye-sensitized solar cells.

Graphical Abstract

Theoretical study of the effect of different anchoring groups on the structural, electronic and optical properties of platinum (II) bipyridine maleonitrile dithiolate complexes
Keywords
Diimine-dithiolate complex
DSSC
LHE
DFT
TDDFT

Subjects

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  • Receive Date 27 November 2024
  • Revise Date 02 March 2025
  • Accept Date 02 March 2025