部分
化学
接受者
密度泛函理论
三斜晶系
晶体结构
结晶学
轨道能级差
光化学
分子
立体化学
计算化学
有机化学
凝聚态物理
物理
作者
Adeeba Ahmed,Aysha Fatima,Sonam Shakya,Qazi Rahman,Musheer Ahmad,Saleem Javed,Huda S. AlSalem,Aiman Ahmad
出处
期刊:Molecules
[MDPI AG]
日期:2022-03-06
卷期号:27 (5): 1724-1724
被引量:6
标识
DOI:10.3390/molecules27051724
摘要
Here, we report a facile route to the synthesizing of a new donor-acceptor complex, L3, using 4-{[(anthracen-9-yl)meth-yl] amino}-benzoic acid, L2, as donor moiety with anthraquinone as an acceptor moiety. The formation of donor-acceptor complex L3 was facilitated via H-bonding and characterized by single-crystal X-ray diffraction. The X-ray diffraction results confirmed the synthesized donor-acceptor complex L3 crystal belongs to the triclinic system possessing the P-1 space group. The complex L3 was also characterized by other spectral techniques, viz., FTIR and UV absorption spectroscopy, which confirmed the formation of new bonds between donor L2 moiety and acceptor anthraquinone molecule. The crystallinity and thermal stability of the newly synthesized complex L3 was confirmed by powdered XRD and TGA analysis and theoretical studies; Hirshfeld surface analysis was performed to define the type of interactions occurring in the complex L3. Interestingly, theoretical results were successfully corroborated with experimental results of FTIR and UV absorption. The density functional theory (DFT) calculations were employed for HOMO to LUMO; the energy gap (∆E) was calculated to be 3.6463 eV. The complex L3 was employed as a photocatalyst for the degradation of MB dye and was found to be quite efficient. The results showed MB dye degraded about 90% in 200 min and followed the pseudo-first-order kinetic with rate constant k = 0.0111 min-1 and R2 = 0.9596. Additionally, molecular docking reveals that the lowest binding energy was -10.8 Kcal/mol which indicates that the L3 complex may be further studied for its biological applications.
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