Godlewska Patrycja, Hanuza Jerzy, Janczak Jan, Lisiecki Radosław, Basiak Małgorzata, Zając Adam, Dymińska Lucyna
Department of Bioorganic Chemistry, Faculty of Production Engineering, Wroclaw University of Economics and Business, 118-120 Komandorska Str., 53-345 Wrocław, Poland.
Institute of Low Temperature and Structure Research, 2 Okólna Str., 50-422 Wrocław, Poland.
Int J Mol Sci. 2025 Mar 21;26(7):2874. doi: 10.3390/ijms26072874.
Two new 2--phenylamino-(4 or 6)-methyl-3-nitropyridine derivatives were synthesized. Their structures were characterized on the basis of X-ray diffraction, IR, and Raman spectra as well as electron UV-Vis and emission spectra measurements. The experimental results were analyzed in terms of theoretical data in which the quantum chemical DFT and NBO calculations were applied. To elucidate the relaxation pathways of electronically excited states, multiple excitation wavelengths were employed to probe energy dissipation mechanisms in the studied compounds. A systematic analysis was conducted to evaluate how variations in methyl substituent positioning modulate both the structural architecture and photophysical behavior of the isomeric systems. The spectroscopic, structural and theoretical considerations allow us to propose the potential technological applications derived from the unique properties of these isomers.
合成了两种新型的2-苯基氨基-（4或6）-甲基-3-硝基吡啶衍生物。通过X射线衍射、红外光谱、拉曼光谱以及电子紫外-可见光谱和发射光谱测量对其结构进行了表征。根据应用了量子化学密度泛函理论（DFT）和自然键轨道（NBO）计算的理论数据对实验结果进行了分析。为了阐明电子激发态的弛豫途径，采用多个激发波长来探测所研究化合物中的能量耗散机制。进行了系统分析，以评估甲基取代基位置的变化如何调节异构体系的结构架构和光物理行为。光谱、结构和理论方面的考虑使我们能够提出源于这些异构体独特性质的潜在技术应用。
