Tale Moghim Masoud, Jamehbozorgi Saeed, Rezvani Mahyar, Ramezani Majid
Department of Chemistry, Faculty of Science Arak Branch, Islamic Azad University, Arak, Iran.
Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Nov 5;280:121488. doi: 10.1016/j.saa.2022.121488. Epub 2022 Jun 23.
In this work, we focus our attention on the influence of 2nd-row transition metals on the structural geometries, electronic structures, and absorption characteristics of porphyrin linked with the C fullerene with oligo-p-phenyleneethynylenes (MP-C-oligo-PPEs) compounds. The DFT/B3PW91-D3 and CAM-B3LYP-D3/6-31G (d) calculations revealed that various metals embedded within the porphyrin moiety give different bridge conformations and different HOMO-LUMO energy levels. We calculate the UV-Vis spectra and absorption parameters using the time-dependent ZINDO/S approach. Our findings indicate that all the compounds have enhanced absorptions in the visible light range, and their molecular orbital energies adopt the condition of sensitizers. However, all of the complexes except down spin states exhibit considerably charge spatial separation. The results suggest that the ZnP-C-oligo-PPEs triad can meet the necessary conditions of the sensitizer of dye-sensitized solar cells (DSSCs) in comparison with other counterparts and could be an optimum triad compound for potential application in photovoltaic devices.
在这项工作中，我们将注意力集中在第二周期过渡金属对与含低聚对苯撑乙炔的C富勒烯相连的卟啉（MP-C-oligo-PPEs）化合物的结构几何形状、电子结构和吸收特性的影响上。DFT/B3PW91-D3和CAM-B3LYP-D3/6-31G(d)计算表明，嵌入卟啉部分的各种金属给出不同的桥构象和不同的HOMO-LUMO能级。我们使用含时ZINDO/S方法计算紫外可见光谱和吸收参数。我们的研究结果表明，所有化合物在可见光范围内的吸收都有所增强，并且它们的分子轨道能量符合敏化剂的条件。然而，除了低自旋态之外的所有配合物都表现出相当大的电荷空间分离。结果表明，与其他对应物相比，ZnP-C-oligo-PPEs三联体可以满足染料敏化太阳能电池（DSSCs）敏化剂的必要条件，并且可能是用于光伏器件潜在应用的最佳三联体化合物。
