Haq Saadia, Khalid Muhammad, Braga Ataualpa Albert Carmo, Alhokbany Norah, Chen Ke
Institute of Chemistry, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan.
Centre for Theoretical and Computational Research, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan.
Sci Rep. 2025 Apr 17;15(1):13262. doi: 10.1038/s41598-025-96902-x.
Nonlinear optics (NLO) is a fascinating field that explores how intense light interacts with matter. Organic chromophores are regarded as promising materials for nonlinear optics research due to their properties i.e., easy of process, structural versatility, and instant response to NLO effects. Therefore, in current research, a comprehensive investigation was carried out on a series of organic indacenothienothiophene (ITT) based chromophores (AOR and AO1-AO6) to explore their NLO properties through quantum chemical calculations. The DFT and TD-DFT methods at M06/6-311G(d,p) level were employed to investigate the optoelectronic properties of new designed compounds. The parent compound, i.e., AOIC was taken for the designing of the reference molecule (AOR) by substituting one terminal acceptor with donor in AOIC to develop push-pull architecture. The other derivatives (AO1-AO6) were designed via modulation of end-capped acceptor of AOR with benzothiophene (BT) based acceptors. These investigations revealed a red-shift absorption spectra (λ = 783-848 nm) with reduced HOMO-LUMO energy gap (E = 1.741-1.956 eV) in AO1-AO6 as compared to AOR (E = 2.040; λ743 nm) in chloroform. Significant charge transferred from donor to BT acceptors through ITT core in AO1-AO6 as illustrated by DOS, FMOs and TDM analyses. All entitled compounds (AO1-AO6) exhibited a notable NLO response relative to the AOR. Particularly, AO2 displayed the prominent results like < α > = 2.790 × 10 esu, β = 7.027 × 10 esu and γ = 11.440 × 10 esu among all the derivatives. This might be owing to unique optoelectronic characteristics such as lowest E (1.741 eV) and hardness (0.871 eV) with highest softness (0.574 eV) and absorption spectrum (820 nm) of AO2. Hence, these calculations illustrated that the end-capped substitution of acceptor moieties with BT acceptors and the incorporation of conjugated donor system played a vital role in improving the NLO aptitude. Overall, these ITT-based derivatives can be considered as potential materials for promising applications in NLO field.
非线性光学（NLO）是一个引人入胜的领域，它探索强光与物质如何相互作用。有机发色团因其易于加工、结构多样以及对非线性光学效应的即时响应等特性，被视为非线性光学研究中很有前景的材料。因此，在当前的研究中，对一系列基于有机茚并噻吩并噻吩（ITT）的发色团（AOR和AO1 - AO6）进行了全面研究，以通过量子化学计算探索它们的非线性光学性质。采用M06/6 - 311G(d,p)水平的密度泛函理论（DFT）和含时密度泛函理论（TD - DFT）方法来研究新设计化合物的光电性质。母体化合物AOIC通过在AOIC中用供体取代一个末端受体来设计参考分子（AOR），以形成推挽结构。其他衍生物（AO1 - AO6）则通过用基于苯并噻吩（BT）的受体调节AOR的封端受体来设计。这些研究表明，与氯仿中的AOR（E = 2.040；λ743 nm）相比，AO1 - AO6的吸收光谱发生红移（λ = 783 - 848 nm），且最高占据分子轨道（HOMO） - 最低未占据分子轨道（LUMO）能隙减小（E = 1.741 - 1.956 eV）。态密度（DOS）、前线分子轨道（FMOs）和跃迁偶极矩（TDM）分析表明，在AO1 - AO6中，电荷通过ITT核心从供体显著转移到BT受体。所有标题化合物（AO1 - AO6）相对于AOR都表现出显著的非线性光学响应。特别是，在所有衍生物中，AO2表现出突出的结果，如<α> = 2.790×10 esu，β = 7.027×10 esu和γ = 11.440×10 esu。这可能归因于AO2独特的光电特性，如最低的能隙（1.741 eV）和硬度（ hardness ，此处原文有误，推测是软度softness ）（0.871 eV）以及最高的软度（0.574 eV）和吸收光谱（820 nm）。因此，这些计算表明，用BT受体对受体部分进行封端取代以及引入共轭供体系统在提高非线性光学能力方面起着至关重要作用。总体而言，这些基于ITT的衍生物可被视为在非线性光学领域有潜在应用前景的材料。
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