摘要 : In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and Homo-Lumo analysis of Purpurin and TiO2/Purpurin. The geometries, electronic structures, molecular orbital ana... 展开 In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and Homo-Lumo analysis of Purpurin and TiO2/Purpurin. The geometries, electronic structures, molecular orbital analysis of natural dye sensitizer Purpurin were studied based on density functional theory (DFT) using the hybrid functional B3LYP. Fourier transform infrared (FT-IR) and FT-Raman spectra have been recorded and extensive spectroscopic investigations have been carried out on Purpurin. The optimized geometries, wave number and intensity of the vibrational bands of Purpurin have been calculated using density functional level of theory (DFF/B3LYP) employing 6-311G (d,p) basis set. Based on the comparison between calculated and experimental results, assignments of the fundamental vibrational modes are examined. Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TD-DFT calculations. The calculated results suggest that the three excited states with the lowest excited energies in 1,2,4, trihydroxy 9-10 anthraquinone was due to photo-induced electron transfer processes. Frontier molecular orbitals (FMO), LUMO, HOMO, and energy gap, of these dyes have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of Purpurin are investigated to understand the recombination process and charge transfer process involving these dyes. We also performed analysis of I-V characteristics to investigate the role of charge transfer and the stability of the dye molecule. (C) 2015 Elsevier B.V. All rights reserved. 收起