Structural, photophysical and optoelectronic activity of triphenylamine-based push-pull chromophores: a theoretical study

Yahya M., Suvitha A., BOUZIANI A.

OPTICAL AND QUANTUM ELECTRONICS, vol.54, no.12, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 54 Issue: 12
  • Publication Date: 2022
  • Doi Number: 10.1007/s11082-022-04239-w
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Triphenylamine-based push-pull chromophores, FMO, NLO, MEP, Chemical reactivity, NONLINEAR-OPTICAL CHROMOPHORES, ELECTROOPTIC ACTIVITY, SYSTEMS, BRIDGE, DYES, NLO
  • Middle East Technical University Affiliated: Yes


Triphenylamine was used as a donor and electron-withdrawing groups in different positions as terminal acceptor groups in order to design a series of push-pull chromophores (D1-5). The dyes were characterized via UV-vis spectroscopy and electric, absorption, and thermal studies. Based on the theoretical results, the electrochemical and optical investigations of D1-5 displayed reduced bandgap HOMO-LUMO energies. In addition, these compounds exhibited an electrical character, making them promising donor dyes for solar cell usage. The B3LYP/6-31G (d, p) basis set using the density functional theory (DFT) was applied in this study. The second-order NLO response was also investigated for D1-5 chromophores. D1-5 compounds have higher second-order nonlinear characteristics and a smaller HOMO-LUMO gap than electron-accepting groups ranging from ultraviolet to near-infrared. The thermodynamic properties were also calculated as a function of temperature in the 298.15 K range, including heat capacity, entropy, enthalpy, free energy, and zero-point energy.