AI Article Synopsis
- The study uses experimental techniques like IR, Raman, and NMR, along with quantum chemical DFT methods, to analyze the properties of a new ligand derived from 2,2'-biquinoline with TEG chains.
- The vibrational and NMR spectra are explained using computational data obtained at the B3LYP/6-311+G(d,p) level of theory, linking the changes in spectra between the ligand and its parent molecule.
- Findings suggest that the ligand adopts a trans conformation in both solid and liquid states, with strong alignment between experimental results and theoretical predictions for reliable spectral assignments.
Article Abstract
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 .
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| http://dx.doi.org/10.1166/jnn.2021.18969 | DOI Listing |
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