Shafiq Iqra, Raza Nadeem, Dildar Saba, Bullo Saifullah
Institute of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan, 64200, Pakistan.
Department of chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia.
Sci Rep. 2025 Jul 2;15(1):23236. doi: 10.1038/s41598-025-04911-7.
The main focused of this work is the designing of isoquinoline-based derivatives through structural modeling of synthesized compound (BPDI). Two distinct series of derivatives were developed: MPBID1-MPBID6, in which electron-withdrawing groups were introduced at unfused phenyl ring on isoquinoline core and MPBID1'-MPBID6', where substitutions were made at unfused phenyl ring on isoquinoline core. Quantum chemical calculations were employed by DFT/TD-DFT at M06/6-311G(d, p) functional. Frontier molecular orbitals (FMOs), natural bonding orbital (NBO), non-linear optics (NLO), density of states (DOS), global reactivity parameters (GRPs), transition density matrix (TDM) and UV-Visible analyses of designed compounds were performed to understand their NLO responses. FMO results are supported by TDM analysis showing that all the designed compounds have smaller energy gap values than the reference compound. Among all the designed compounds, MPBID4' is the most suitable candidate for NLO study because of the lowest energy gap with a larger bathochromic redshift. NBO study has confirmed the stability of compounds. Dipole moment, average hyperpolarizability, first hyperpolarizability and second hyperpolarizability values of designed compounds were also better than that of reference compound. This study reveals that structural tailoring performs a key role in the development of attractive and best NLO materials for optoelectronic devices.
这项工作的主要重点是通过对合成化合物（BPDI）进行结构建模来设计异喹啉基衍生物。开发了两个不同系列的衍生物：MPBID1-MPBID6，其中在异喹啉核心的未稠合苯环上引入了吸电子基团；以及MPBID1'-MPBID6'，其中在异喹啉核心的未稠合苯环上进行了取代。采用DFT/TD-DFT在M06/6-311G(d, p)泛函下进行量子化学计算。对设计的化合物进行了前线分子轨道（FMO）、自然键轨道（NBO）、非线性光学（NLO）、态密度（DOS）、全局反应性参数（GRP）、跃迁密度矩阵（TDM）和紫外-可见分析，以了解它们的NLO响应。FMO结果得到TDM分析的支持，表明所有设计的化合物的能隙值都比参考化合物小。在所有设计的化合物中，MPBID4'是NLO研究最合适的候选物，因为它具有最低的能隙和较大的红移。NBO研究证实了化合物的稳定性。设计化合物的偶极矩、平均超极化率、第一超极化率和第二超极化率值也优于参考化合物。这项研究表明，结构剪裁在开发用于光电器件的有吸引力的最佳NLO材料中起着关键作用。
