Journal
JOURNAL OF MOLECULAR MODELING
Volume 17, Issue 1, Pages 49-58Publisher
SPRINGER
DOI: 10.1007/s00894-010-0704-x
Keywords
Absorption spectrum; Density functional theory; Dye sensitizer; Electronic structure; Vibrational spectrum
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Funding
- University Grants Commission, Govt. of India, New Delhi [34-5\2008(SR), 34-1/TN/08]
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The geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 4-Methylphthalonitrile was studied based on Hartree-Fock (HF) and density functional theory (DFT) using the hybrid functional B3LYP. Ultraviolet-visible (UV-Vis) spectrum was investigated by time dependent-density functional theory (TD-DFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TD-DFT calculations. The absorption bands are assigned to pi ->pi* transitions. Calculated results suggest that three lowest energy excited states of 4-Methylphthalonitrile are due to photo induced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer 4-Methylphthalonitrile is due to an electron injection process from excited dye to the semiconductor's conduction band. The role of cyanine and methyl group in 4-Methylphthalonitrile in geometries, electronic structures, and spectral properties were analyzed.
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