dc.contributor.author | Naraa, Vamsi K. | |
dc.contributor.author | Ullah, Habib | |
dc.contributor.author | Singh, Varun K. | |
dc.contributor.author | Giribabu, Lingamallu | |
dc.contributor.author | Senthilarasu, Sundaram | |
dc.contributor.author | Karazhanov, S.Z. | |
dc.contributor.author | Tahir, Asif A. | |
dc.contributor.author | Mallick, Tapas K. | |
dc.contributor.author | Upadhyaya, Hari M. | |
dc.date.accessioned | 2015-08-27T09:12:45Z | |
dc.date.issued | 2015-08-26 | |
dc.description.abstract | A series of four new porphyrin-furan dyads were designed and synthesized by having anchoring group either at meso-phenyl or pyrrole-β position of a zinc porphyrin based on donor-π-acceptor (D-π-A) approach. The porphyrin macrocycle acts as donor, furan hertero cycle acts as π-spacer and either cyanoacetic acid or malonic acid group acts as acceptor. These dyads were fully characterized by UV-Visible, 1H NMR, MALDI-MS and fluorescence spectroscopies and cyclic voltammetry. Both of the observed and TD-DFT simulated UV-vis spectra has strong correllation which validate and confirm the synthesiszed dyads and theoretical method for this type of compounds. Both soret and Q-bands are red shifted in the case of pyrrole-β substituted dyads. The redox potentials of all four dyads are not altered in comparison with their individual constituents. The dyads were tested in dye sensitized solar cells and found pyrrole-β substituted zinc porphyrins are showing better performance in comparison with the corresponding meso-phenyl dyads. Optical band gap, Natural bonding, and Molecular bonding orbital (HOMO-LUMO) analysis are in favour of pyrrole-β substituted zinc porphyrins contrast to meso-phenyl dyads. | en_GB |
dc.description.sponsorship | Engineering and Physical Sciences Research Council (EPSRC) | en_GB |
dc.identifier.citation | Volume 100, pp. 313-320 | en_GB |
dc.identifier.doi | 10.1016/j.poly.2015.08.035 | |
dc.identifier.uri | http://hdl.handle.net/10871/18132 | |
dc.language.iso | en | en_GB |
dc.publisher | Elsevier | en_GB |
dc.rights.embargoreason | Publisher Policy | en_GB |
dc.subject | Porphyrin | en_GB |
dc.subject | furan | en_GB |
dc.subject | sensitizer | en_GB |
dc.subject | Redox electrolyte | en_GB |
dc.subject | solar cells | en_GB |
dc.subject | DFT | en_GB |
dc.title | D-π-A System Based on Zinc Porphyrin Dyes for Dye-Sensitized Solar Cells: Combined Experimental and DFT-TDDFT Study | en_GB |
dc.type | Article | en_GB |
dc.identifier.issn | 0277-5387 | |
dc.description | This the author version of an article accepted for publication in Polyhedron. | en_GB |
dc.identifier.journal | Polyhedron | en_GB |