Ayub Ali Raza, Nabat Karim Youssef, Iqbal Javed, Li Hui
Key Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, P. R. China.
Petrochemical Engineering Department, Faculty of Engineering, Pharos University in Alexandria, Alexandria 21544, Egypt.
J Phys Chem A. 2025 Aug 7;129(31):7061-7077. doi: 10.1021/acs.jpca.5c02251. Epub 2025 Jul 9.
In this study, the , Optoelectronic characteristics, and electronic circular dichroism (ECD) spectra of the supramolecular assembly of a perylene diimide analog having β- alanine at the amide positions (PDI(β-ala)) and guanosine-5'-monophosphate nucleotide (GMP) were studied experimentally and computationally. The investigation encompassed geometric characteristics, dipole moments, hyperpolarizabilities, frontier molecular orbitals (FMO), density of states (DOS), and spectral analysis. Interaction types were evaluated using noncovalent interactions, QTAIM topology analysis, and natural bonding orbitals. The electron transfer properties of the GMP-PDI (β-ala) complexes showed significant enhancement over pristine PDI, with the band gap energy decreasing from 2.52 to 1.62 eV. A marked improvement in initial hyperpolarizability to 63.47 × 10 a.u. and linear polarizability to 21.78 × 10 a.u. was observed in the GMP-PDI(β-ala) complex, compared to the PDI initial hyperpolarizability of 43.22 × 10 a.u. and linear polarizability of 81.48 a.u. Moreover, UV-vis absorption, emission, and electronic circular dichroism spectra were used to examine photophysical properties. The UV-vis spectra showed significant redshifts and increased absorption in the GMP-PDI complexes. The variations in the maxima of the emission spectra indicated changes in the electronic environment and higher fluorescence. The ECD study revealed effective structural chirality and supramolecular interactions. The results show that GMP-PDI(β-ala) complexes exhibit excellent optoelectronic characteristics, making them quite valuable for producing future optical materials. This extensive research highlights the potential of GMP-PDI(β-ala) complexes in complicated optoelectronic applications and provides valuable data for the synthesis of high-performance optical materials.
在本研究中，对在酰胺位置含有β-丙氨酸的苝二亚胺类似物（PDI(β-ala)）与鸟苷-5'-单磷酸核苷酸（GMP）的超分子组装体的光电特性和电子圆二色性（ECD）光谱进行了实验和计算研究。该研究涵盖了几何特征、偶极矩、超极化率、前沿分子轨道（FMO）、态密度（DOS）以及光谱分析。使用非共价相互作用、QTAIM拓扑分析和自然键轨道对相互作用类型进行了评估。GMP-PDI(β-ala)配合物的电子转移特性相较于原始PDI有显著增强，带隙能量从2.52 eV降至1.62 eV。与PDI初始超极化率43.22×10 a.u.和线性极化率81.48 a.u.相比，在GMP-PDI(β-ala)配合物中观察到初始超极化率显著提高至63.47×10 a.u.，线性极化率提高至21.78×10 a.u.。此外，利用紫外-可见吸收、发射和电子圆二色光谱研究了光物理性质。紫外-可见光谱显示GMP-PDI配合物有显著的红移和吸收增加。发射光谱最大值的变化表明电子环境发生了变化且荧光增强。ECD研究揭示了有效的结构手性和超分子相互作用。结果表明，GMP-PDI(β-ala)配合物具有优异的光电特性，使其在未来光学材料的制备中颇具价值。这项广泛的研究突出了GMP-PDI(β-ala)配合物在复杂光电应用中的潜力，并为高性能光学材料的合成提供了有价值的数据。
