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- W2281188013 abstract "A series of Zn(II) porphyrins which have asymmetrically substituted meso groups have been studied with UV–vis, resonance Raman, emission spectroscopies, and density functional theory (DFT) calculations. Dye-sensitized solar cells (DSSCs) of these materials have also been fabricated and their performance parameters measured. DFT calculations show perturbation of frontier molecular orbitals, and redox-active substituents cause greater perturbation than nonredox active substituents. All substituents cause a broadening of the B band, as is common for substituted porphyrins. TD-DFT calculations and resonance Raman spectroscopy suggest the donor and acceptor substituents play a small role in transitions of the B band. The meso donor substituent is electronically isolated and does not significantly perturb the molecular orbitals (MOs), while the meso cyanoacrylic acid TiO2 binding group has a much larger effect on the eg MO in particular. However, in the oxidized porphyrin species, the hole is located on the mes..." @default.
- W2281188013 created "2016-06-24" @default.
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- W2281188013 date "2015-09-17" @default.
- W2281188013 modified "2023-09-26" @default.
- W2281188013 title "Probing Donor–Acceptor Interactions in meso-Substituted Zn(II) Porphyrins Using Resonance Raman Spectroscopy and Computational Chemistry" @default.
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- W2281188013 doi "https://doi.org/10.1021/acs.jpcc.5b07129" @default.
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