Faculty of Chemical Technology and Engineering, UTP University of Science and Technology, Seminaryjna 3, 85-326 Bydgoszcz, Poland.
Department of Physical Chemistry, Collegium Medicum, N. Copernicus University, Kurpińskiego 5, 85-950 Bydgoszcz, Poland.
Molecules. 2020 Nov 19;25(22):5420. doi: 10.3390/molecules25225420.
Novel fluorescent dyes such as benzoxazole-boron complexes, bearing β-ketoiminate ligands, have been synthesized and characterized with a focus on the influence of a substituent on the basic photophysical properties. H, B, C, N, and F nuclear magnetic resonance (NMR) spectra of substituted 2-phenacylbenzoxazole difluoroboranes have been recorded and discussed. It is worth mentioning that a high correlation coefficient was found between N-NMR parameters and substituent constants. The photophysical properties of these new dyes have been investigated by fluorescence and ultraviolet-visible (UV-Vis) absorption spectroscopy. The geometry optimization, vibrational spectra, and the HOMO and LUMO energies were calculated based on density functional theory with the use of the B3LYP functional and 6-311++G(d,p) basis set.
新型荧光染料，如苯并恶唑-硼配合物，带有β-酮亚胺配体，已被合成并进行了表征，重点研究了取代基对基本光物理性质的影响。记录并讨论了取代的 2-苯甲酰基苯并恶唑二氟硼烷的 H、B、C、N 和 F 核磁共振（NMR）谱。值得一提的是，在 N-NMR 参数和取代常数之间发现了高度相关性。通过荧光和紫外可见（UV-Vis）吸收光谱研究了这些新染料的光物理性质。基于密度泛函理论，使用 B3LYP 函数和 6-311++G(d,p)基组，对这些新染料的几何优化、振动光谱以及 HOMO 和 LUMO 能量进行了计算。
