A novel organic nonlinear optical (NLO) material, (E)-N’-(4-methylthiazol-5-yl)methylenebenzohydrazide (MMB), was synthesized via a reflux method and thoroughly characterized using single-crystal X-ray diffraction, NMR spectroscopy, and other experimental techniques. The UV–Vis absorption spectrum across various solvents exhibited strong peaks in the 270 to 480 nm range, demonstrating potential for optoelectronic applications. MMB displayed significant NLO responses, with solvent-dependent values for αCT, βCT, and γCT, emphasizing its adaptability in diverse environments. Thermogravimetric analysis revealed thermal stability up to 188.82℃. Z-scan measurements using a CW laser determined a third-order nonlinear susceptibility <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10854_2025_16018_Article_IEq1.gif" Format="GIF" Height="23" Rendition="HTML" Resolution="72" Type="Linedraw" Width="33" /> </InlineMediaObject> <EquationSource Format="TEX">${(\upchi }^{(3)}$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mo stretchy="false">(</mo> <mi mathvariant="normal">χ</mi> </mrow> <mrow> <mo stretchy="false">(</mo> <mn>3</mn> <mo stretchy="false">)</mo> </mrow> </msup> </math></EquationSource> </InlineEquation>) of 3.06×<InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10854_2025_16018_Article_IEq2.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="33" /> </InlineMediaObject> <EquationSource Format="TEX">${10}^{-8}$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mn>10</mn> </mrow> <mrow> <mo>-</mo> <mn>8</mn> </mrow> </msup> </math></EquationSource> </InlineEquation> e.s.u., along with optical limiting behavior at a threshold of 3.91×<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10854_2025_16018_Article_IEq3.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="23" /> </InlineMediaObject> <EquationSource Format="TEX">${10}^{3}$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mn>10</mn> </mrow> <mn>3</mn> </msup> </math></EquationSource> </InlineEquation> Wcm−2. Computational studies based on density functional theory (DFT) provided insights into the electronic structure, charge distribution (FMO, NBO), and intermolecular interactions (QTAIM, NCI). Time-dependent Hartree–Fock (TDHF) calculations yielded both static and dynamic NLO parameters, including linear polarizability and first and second hyperpolarizability. Notably, the first hyperpolarizability at 532 nm was 6.36 times greater than that of urea, while the second hyperpolarizability (0.349×<InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10854_2025_16018_Article_IEq4.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="39" /> </InlineMediaObject> <EquationSource Format="TEX">${10}^{-33}$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mn>10</mn> </mrow> <mrow> <mo>-</mo> <mn>33</mn> </mrow> </msup> </math></EquationSource> </InlineEquation> e.s.u.) closely matched experimental results in acetonitrile (0.128×<InlineEquation ID="IEq5"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="10854_2025_16018_Article_IEq4.gif" Format="GIF" Height="17" Rendition="HTML" Resolution="72" Type="Linedraw" Width="39" /> </InlineMediaObject> <EquationSource Format="TEX">${10}^{-33}$</EquationSource> <EquationSource Format="MATHML"><math> <msup> <mrow> <mn>10</mn> </mrow> <mrow> <mo>-</mo> <mn>33</mn> </mrow> </msup> </math></EquationSource> </InlineEquation> e.s.u.). These characterization and nonlinear optical evaluation presented herein establish MMB as a promising candidate for advanced optoelectronic devices, with implications for future advancements in nonlinear optics and photonics.

Optical limiting and third-order nonlinear optical properties of a novel thiazole-based organic NLO material for optoelectronic applications: experimental and theoretical insights

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发表日期：

2025年10月24日

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V. Keerthikumara,
H. Keshav Kumar,
M. Vindu Vahini,
H. M. Bhanu Prakash,
N. R. Bhavya,
Samyukta Ram Mohan,
Tejaswi Ashok Hegde,
M. Mahendra

摘要

A novel organic nonlinear optical (NLO) material, (E)-N’-(4-methylthiazol-5-yl)methylenebenzohydrazide (MMB), was synthesized via a reflux method and thoroughly characterized using single-crystal X-ray diffraction, NMR spectroscopy, and other experimental techniques. The UV–Vis absorption spectrum across various solvents exhibited strong peaks in the 270 to 480 nm range, demonstrating potential for optoelectronic applications. MMB displayed significant NLO responses, with solvent-dependent values for α_CT, β_CT, and γ_CT, emphasizing its adaptability in diverse environments. Thermogravimetric analysis revealed thermal stability up to 188.82℃. Z-scan measurements using a CW laser determined a third-order nonlinear susceptibility ${(\upchi }^{(3)}$ ${(χ}^{(3)}$ ) of 3.06× ${10}^{-8}$ $10^{- 8}$ e.s.u., along with optical limiting behavior at a threshold of 3.91× ${10}^{3}$ $10^{3}$ Wcm⁻². Computational studies based on density functional theory (DFT) provided insights into the electronic structure, charge distribution (FMO, NBO), and intermolecular interactions (QTAIM, NCI). Time-dependent Hartree–Fock (TDHF) calculations yielded both static and dynamic NLO parameters, including linear polarizability and first and second hyperpolarizability. Notably, the first hyperpolarizability at 532 nm was 6.36 times greater than that of urea, while the second hyperpolarizability (0.349× ${10}^{-33}$ $10^{- 33}$ e.s.u.) closely matched experimental results in acetonitrile (0.128× ${10}^{-33}$ $10^{- 33}$ e.s.u.). These characterization and nonlinear optical evaluation presented herein establish MMB as a promising candidate for advanced optoelectronic devices, with implications for future advancements in nonlinear optics and photonics.