Arshad Muhammad Nadeem, Khalid Muhammad, Asad Mohammad, Braga Ataualpa A C, Asiri Abdullah M, Alotaibi Maha M
Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, P.O. Box 80203, Saudi Arabia.
Center of Excellence for Advanced Material Research (CEAMR), King Abdulaziz University, Jeddah 21589, P.O. Box 80203, Saudi Arabia.
ACS Omega. 2022 Mar 31;7(14):11631-11642. doi: 10.1021/acsomega.1c06320. eCollection 2022 Apr 12.
Fullerene-based organic compounds have been reported as useful materials with some limitations; nonetheless, fullerene-free compounds are primarily considered to be the most substantial materials for the development of modern technology. Therefore, in this study, a series of compounds (-) having an Aπ-D architecture were designed for the first time from a synthesized nonfullerene () compound by changing different acceptor groups. The synthesized nonfullerene () compound and its designed derivatives were optimized with frequency analyses at the M06/6-311G(d,p) level. These optimized structures were further characterized by different quantum chemical approaches. The study required that the designed compounds possess a low energy gap in comparison to that of (2.385 eV). Moreover, density of state (DOS) calculations supported the FMO analysis and displayed charge transfers from the HOMO to the LUMO in an effective manner. The λ values of the investigated chromophores were observed to be greater than that of the reference compound. Amazingly, the highest amplitude of linear polarizability ⟨α⟩ and first (β) and second hyperpolarizability values were achieved by at 1956.433, 2155888.013, and 7.868 × 10 au, respectively, among all other derivatives. Effective NLO findings revealed that nonfullerene-based derivatives may contribute significantly to NLO technology.
据报道，基于富勒烯的有机化合物是具有一定局限性的有用材料；尽管如此，无富勒烯化合物主要被认为是现代技术发展的最重要材料。因此，在本研究中，首次通过改变不同的受体基团，从合成的非富勒烯（）化合物设计了一系列具有Aπ-D结构的化合物（-）。在M06/6-311G(d,p)水平上，通过频率分析对合成的非富勒烯（）化合物及其设计的衍生物进行了优化。这些优化结构通过不同的量子化学方法进一步表征。该研究要求设计的化合物与（2.385 eV）相比具有低能隙。此外，态密度（DOS）计算支持前线分子轨道（FMO）分析，并有效地显示了从最高占据分子轨道（HOMO）到最低未占据分子轨道（LUMO）的电荷转移。观察到所研究发色团的λ值大于参考化合物的λ值。令人惊讶的是，在所有其他衍生物中，分别在1956.433、2155888.013和7.868×10 au处，实现了最高的线性极化率⟨α⟩振幅以及第一（β）和第二超极化率值。有效的非线性光学（NLO）研究结果表明，基于非富勒烯的衍生物可能对NLO技术有显著贡献。
