"Coriolan Dragulescu" Institute of Chemistry, Bvd. Mihai Viteazu No. 24, Timisoara-300224, Romania.
Babeş-Bolyai University, Faculty of Physics, M. Kog˘alniceanu 1, RO-400084, Cluj-Napoca, Romania.
J Nanosci Nanotechnol. 2021 Apr 1;21(4):2404-2412. doi: 10.1166/jnn.2021.18969.
Experimental (IR, Raman and NMR) techniques and quantum chemical (DFT) methods have been applied to investigate the vibrational and NMR properties of a new ligand based on 2,2'-biquinoline () functionalized with polar hydrophilic tetraethylene glycol monomethylether (TEG) chains (). Vibrational and NMR spectra of the ligand have been explained based on DFT computational data obtained at B3LYP/6-311+G(d,p) level of theory. For the spectroscopic analysis we started from the parent molecule 2,2'-biquinoline and explained the changes in the spectra of in close relation to the corresponding spectra of . Our data point to a trans conformation of in solid state, as wells as in liquid phase. The excellent agreement between the experimental and computed data allowed for a reliable assignment of the vibrational and NMR spectra, both for and .
实验（IR、Raman 和 NMR）技术和量子化学（DFT）方法已被应用于研究一种新型配体的振动和 NMR 性质，该配体基于 2,2'-联喹啉（），用极性亲水性四乙二醇单甲醚（TEG）链（）官能化。基于在 B3LYP/6-311+G(d,p)理论水平上获得的 DFT 计算数据，解释了配体的振动和 NMR 谱。为了进行光谱分析，我们从母体分子 2,2'-联喹啉开始，并将的光谱变化与相应的的光谱密切相关。我们的数据表明在固态和液相中均存在反式构象。实验和计算数据之间的极好一致性使得能够可靠地分配振动和 NMR 光谱，无论是对于还是。
