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Vibrational and Nuclear Magnetic Resonance Properties of 2,2'-Biquinolines: Experimental and Computational
Elisabeta I Szerb1, Réka-Anita Domokos2, Carmen Creţu1
1"Coriolan Dragulescu" Institute of Chemistry, Bvd. Mihai Viteazu No. 24, Timisoara-300224, Romania.
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 (bq) functionalized with polar hydrophilic tetraethylene glycol monomethylether (TEG) chains (bq_TEG). 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 bq_TEG in close relation to the corresponding spectra of bq. Our data point to a trans conformation of bq_TEG 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 bq and bq_TEG.
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