Facile synthesis, spectroscopic, electronic and non-linear optical properties of 1,2–4 triazole-based derivatives: An experimental and DFT approach

• Published in: Journal of molecular structure 2025-02, Vol.1322, p.140576, Article 140576
• Main Authors: Khan, Hammad Ali, Irfan, Muhammad, Khan, Samreen Gul, Bibi, Shamsa, Ali, Akbar, Shafiq, Iqra, Alhokbany, Norah, Haroon, Muhammad, Gondal, Humaira Yasmeen
• Format: Article
• Language: English
• Subjects: Density functional theory (DFT); FMO analysis; Linear polarizability; NLO characteristics; Triazole-based compounds
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.140576

•Synthesis of novel triazole-based compounds for NLO materials.•Utilization of various spectroscopic techniques for structure elucidation.•Study of electronic and NLO properties at M06/6–311 G (d,p) functional.•Utilization of TD-DFT approach for FMOs and UV–Vis analyses. In current study, a novel series of 1,2,4-triazole based compounds (7a-7d) was synthesized and their structure confirmation was accomplished through different spectroscopic (UV–Visible, FTIR, NMR and HRMS), elemental analysis and physio-chemical methods. Besides, the electronic properties were investigated through the DFT/TD-DFT approaches at M06/6–311G(d,p) functional. All the synthesized compounds showed simulated band gap in the range of 4.931–5.489 eV with absorption spectrain the range of 295–302 nm calculated experimentally. A significant charge transfer was observed with in molecules as supported by TDM and FMOs investigations. Compound 7a showed good NLO characteristics (βtot =1.338 × 10−29 and = 7.547 × 10−53esu) among all the synthesized compounds owing to the lowest value of HOMO–LUMO band gap (4.931 eV). Hence it can be utilized as reasonable optoelectronic material for NLO devices.