Khalid Muhammad, Khan Mashal, Shafiq Iqra, Mahmood Khalid, Nadeem Akhtar Muhammad, Iqbal Javed, Al-Sadoon Mohammad Khalid, Zaman Wajid, Carmo Braga Ataualpa Albert
Institute of Chemistry, Khwaja Fareed University of Engineering & 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.
Heliyon. 2023 Jan 17;9(2):e13033. doi: 10.1016/j.heliyon.2023.e13033. eCollection 2023 Feb.
The organic compounds are known as an emerging class in the field of nonlinear optical (NLO) materials. In this paper, D-π-A configured oxygen containing organic chromophores () were designed by incorporating various donors in the chemical structure of . This work is also inspired by the feasibility of as an efficient solar cell. Theoretical approach involving DFT functional ., B3LYP/6-311G(d,p) was utilized to achieve useful information regarding their electronic, structural, chemical and photonic properties. The structural modifications revealed significant electronic contribution in designing HOMOs and LUMOs for the derivatives with lowered energy gaps. The lowest HOMO-LUMO band gap obtained was 1.223 eV for compound in comparison to the reference molecule () 2.053 eV. Moreover, the DFT findings revealed that the end-capped substituents play a key role in enhancing the NLO response of these push-pull chromophores. The UV-Vis spectra of tailored molecules revealed larger values than the reference compound. Furthermore, strong intramolecular interactions showed the highest stabilization energy (28.40 kcal mol) for in the natural bond orbitals (NBOs) transitions, combined with the least binding energy (-0.432 eV). Successfully, the NLO results were favorable for the same chromophore () which showed the highest value for dipole moment ( = 20.049 ) and first hyper-polarizability ( = 11.22 × 10 ). Similarly, the largest value for linear polarizability ⟨⟩ was obtained as 2.936 × 10 for compound. Overall, the designed compounds were calculated with greater NLO values as compared to . The current study may provoke the researchers towards designing of highly efficient NLO materials using the suitable organic linking species.
有机化合物在非线性光学（NLO）材料领域中是一类新兴的化合物。在本文中，通过在[具体化合物名称]的化学结构中引入各种供体，设计了D-π-A构型的含氧化有机发色团（[具体化学式]）。这项工作还受到[具体化合物名称]作为高效太阳能电池的可行性的启发。采用涉及密度泛函理论（DFT）函数B3LYP/6-311G(d,p)的理论方法，以获取有关其电子、结构、化学和光子性质的有用信息。结构修饰表明，对于具有较低能隙的衍生物，在设计最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）时，电子有显著贡献。与参考分子（[具体化学式]）的2.053 eV相比，[具体化合物名称]化合物获得的最低HOMO-LUMO带隙为1.223 eV。此外，DFT研究结果表明，封端取代基在增强这些推挽发色团的NLO响应中起关键作用。定制分子的紫外-可见光谱显示，其[具体参数]值比参考化合物大。此外，强分子内相互作用在自然键轨道（NBO）跃迁中显示出[具体化合物名称]的最高稳定能（28.40 kcal mol），结合最低结合能（-0.432 eV）。成功地，NLO结果对同一发色团（[具体化学式]）有利，该发色团显示出最高的偶极矩值（[具体数值] = 20.049）和第一超极化率（[具体数值] = 11.22×10[具体指数]）。同样，[具体化合物名称]化合物的线性极化率⟨[具体参数]⟩的最大值为2.936×10[具体指数]。总体而言，与[参考化合物名称]相比，所设计化合物的NLO值计算结果更高。当前的研究可能会促使研究人员使用合适的有机连接物种来设计高效的NLO材料。
