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Updated: Sep 18, 2025

Synthesis of pH Dependent Pyrazole, Imidazole, and Isoindolone Dipyrrinone Fluorophores using a Claisen-Schmidt Condensation Approach
Published on: June 10, 2021
Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses
Kamal Ziadi1, Abdellatif Aouragh1, Abdelatif Messaoudi1
1LCMVAR Laboratory, Department of Chemistry, Faculty of Sciences of Matter, Batna 1 University, Batna, Algeria.
Abstract:
This study investigates the electronic structure and nonlinear optical (NLO) properties of DTP-based D-π-A-π-D compounds using DFT and TDDFT methods. The influence of electron-withdrawing acceptors on charge transfer and the NLO efficiency were analyzed at 1064 nm and 1907 nm. Key properties, including dipole moments, polarizability, first hyperpolarizability, hyperpolarizability density (βxx22), and total density of states (TDOS), were examined. Regional contributions were quantified from volumetric electron density data after identifying key spatial distributions. 3D and 2D visualizations are presented, which were analyzed by Python-based tools KZ.py to detect the donor-acceptor interactions and resonance effects critical importance to improve the NLO performance.
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