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Pusha??Pull Zinc Phthalocyanine Bearing Hexa-Tertiary Substituted Carbazolyl Donor Groups for Dye-Sensitized Solar Cells
摘要： An asymmetrical, push–pull phthalocyanine bearing bulky tert-butylcarbazolyl moieties as electron donor and carboxylic acid as anchoring group was synthetized and tested as a photosensitizer in dye-sensitized solar cells (DSSC). The new photosensitizer was characterized by 1H and 13C NMR, UV–Vis and mass spectrometry. The bulky tert-butylcarbazolyl moieties avoid the aggregation of the phthalocyanine dye. DFT studies indicate that the HOMO is delocalized throughout the π-electron system of the substituted phthalocyanine and the LUMO is located on the core of the molecule with a sizable electron density distribution on carboxyl groups. The new dye has been used as a photosensitizer in transparent and opaque dye-sensitized solar cells, which exhibit poor e?ciencies related to a low Jsc.
关键词： A3B,Zn(II) phthalocyanine,dye-sensitized solar cells,DSSC
更新于2025-09-23 15:21:01
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Synthesis and electronic properties of A <sub/>3</sub> B-thienyl porphyrins: experimental and computational investigations
摘要： A convenient reaction protocol has been explored for the synthesis of A3B-type meso substituted porphyrins containing three thien-2-yl groups and one substituted phenyl group. 100–150 mg of pure A3B thienyl porphyrins was obtained from a single reaction in the case of 4-hydroxyphenyl, 3-nitrophenyl, 3,4,5-trimethoxyphenyl, 3,4-dimethoxyphenyl and 4-pyridyl substituents. NMR, UV-vis, fluorescence and electrochemical studies were conducted using pure products to understand the effect of the nature of the meso phenyl group on the electronic properties. X-ray structural analysis of thienyl porphyrins containing 4-hydroxyphenyl and 3,4,5-trimethoxyphenyl residues confirmed the substituent regiochemistry and the conformations of the thienyl groups in the solid state. The UV-vis and fluorescence bands experienced modest blue shifts when compared to meso-tetrathien-2-yl porphyrin (H2T-2-TP). The redox potentials showed cathodic shifts with respect to H2T-2-TP and revealed variation of frontier orbital energy levels depending upon the phenyl substituent. Computational DFT and TD-DFT studies on all the phenyl derivatives confirmed the role of the phenyl substituent in modulating the HOMO and LUMO energy levels and agree well with the observed effects of the optical bands and the redox potentials.
关键词： TD-DFT,DFT,A3B-thienyl porphyrins,electronic properties,synthesis
更新于2025-09-19 17:15:36