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

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL Journal of Molecular Structure Pub Date : 2024-11-07 DOI:10.1016/j.molstruc.2024.140576

Hammad Ali Khan , Muhammad Irfan , Samreen Gul Khan , Shamsa Bibi , Akbar Ali , Iqra Shafiq , Norah Alhokbany , Muhammad Haroon , Humaira Yasmeen Gondal

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Abstract

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 (β_tot =1.338 × 10⁻²⁹ and <γ>= 7.547 × 10⁻⁵³ esu) 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.

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1,2-4 三唑基衍生物的简易合成、光谱、电子和非线性光学特性：实验和 DFT 方法

本研究合成了一系列新型 1,2,4- 三唑类化合物（7a-7d），并通过不同的光谱（紫外-可见光、傅立叶变换红外光谱、核磁共振和 HRMS）、元素分析和物理化学方法确认了这些化合物的结构。此外，还通过 M06/6-311G(d,p)函数的 DFT/TD-DFT 方法研究了它们的电子特性。所有合成化合物的模拟带隙范围为 4.931-5.489 eV，实验计算的吸收光谱范围为 295-302 nm。TDM 和 FMOs 研究证实，分子内存在明显的电荷转移。由于 HOMO-LUMO 带隙值（4.931 eV）最低，化合物 7a 在所有合成化合物中表现出良好的 NLO 特性（βtot =1.338 × 10-29 和 <γ>= 7.547 × 10-53 esu）。因此，它可以作为合理的光电材料用于 NLO 器件。

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.