Synthesis, photophysical, electrochemical and DFT studies of two novel triazine-based perylene dye molecules


Dinleyici M., Al-Khateeb B., Abourajab A., Uzun D., KOYUNCU S., Icil H.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, vol.421, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 421
  • Publication Date: 2021
  • Doi Number: 10.1016/j.jphotochem.2021.113525
  • Journal Name: JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, BIOSIS, Chemical Abstracts Core, Chimica, INSPEC
  • Keywords: Oligomer, Agglomerate, Electrochemistry, Spectroelectrochemistry, DFT, DSSC
  • Çanakkale Onsekiz Mart University Affiliated: Yes

Abstract

One new 2,4-diamino-6-phenyl-1,3,5-triazine containing perylene diimide and oligomer were designed, synthesized, and characterized. The absorption, electrochemical, spectroelectrochemical, morphological characteristics have been investigated. Density functional theory (DFT) computational studies confirmed the compounds' structural and electrochemical features. The weight-average molecular mass (M-w) of 3500 g/mol was obtained for the helical oligomer 4 from the gel permeation chromatography (GPC) measurements, indicating the heptamer structure formation. The HOMO and LUMO energy levels of compounds 3 and 4 were -5.83/-3.93 and -6.10/-4.01 eV, respectively. The photovoltaic parameters V-oc, I-sc, FF and eta(cell) of diimide 3 based DSSC are 0.316 V, 0.432 mA/cm(2), 0.08 and 0.011% respectively. Those parameters for the oligomer dye 4 are 0.318 V, 0.455 mA/cm(2), 0.15 and 0.0211%, respectively.