一种新的1,3,4-恶二唑衍生物的合成、DFT研究及光学非线性评价

IF 3.2 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society Pub Date : 2025-06-16 DOI:10.1016/j.jics.2025.101841

Tahseen S.F. Al-Mathkuri , Ahmed A. Majed , C.A. Emshary , Qusay M.A. Hassan , Adil Muala Dhumad , H.A. Sultan , Dawood S. Abid

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引用次数: 0

摘要

以噻唑烷肼为原料，与3,4,5-三甲氧基苯甲酸和POCl3溶液反应制备了恶二唑衍生物（A5）。制备的A5化合物通过核磁共振（NMR） 1H和13C、FT-IR和质谱进行了表征。通过6-311G （d,p）能级的密度泛函理论(DFT)/B3LYP计算量子化学描述子（QCDs），从理论上研究了光学非线性（ONL）性质。结果表明，A5化合物是潜在的ONL材料候选物。根据Tauc的表达式计算样品的能带隙，得到的能带隙等于2.54 eV。在波长为473 nm的激光照射下，通过衍射图（DPs）和z扫描研究了A5化合物的ONL性质。通过DPs的非线性折射率（NLIR） n2高达6.4654 × 10−7 cm2/W。得到了A5化合物的全光开关（AOS）。

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Synthesis, DFT study and optical nonlinear evaluations of a new 1,3,4- oxadiazole derivative

The oxadiazole derivative (A5) is prepared by reacting the thiazolidine hydrazide with 3,4,5-trimethoxy-benzoic acid and POCl₃ solution. The prepared A5 compound is characterized via nuclear magnetic resonance (NMR) ¹H and ¹³C, FT-IR and mass spectra. Density functional theory (DFT)/B3LYP via 6-311G (d,p) level has been used to calculate quantum chemical descriptors (QCDs) to investigate the optical nonlinear (ONL) properties theoretically. The comparison of results indicated that the A5 compound is the potential candidate for ONL material. The energy band gap of the sample is calculated based on the Tauc's expression and found to be equal to 2.54 eV. The A5 compound's ONL properties are studied under irradiation with a laser light beam of wavelength 473 nm via the diffraction patterns (DPs) and Z-scan. As high as 6.4654 × 10⁻⁷ cm²/W of the nonlinear index of refractive (NLIR), n₂, via the DPs is estimated. The all-optical switching (AOS) of the A5 compound is obtained.

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来源期刊

Journal of the Indian Chemical Society 化学-化学综合

CiteScore

3.50

自引率

7.70%

发文量

492

审稿时长

3-8 weeks

期刊介绍： The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.