Vibrational spectroscopic characterization of arylisoquinolines by means of Raman spectroscopy and density functional theory calculations

Physical Chemistry Chemical Physics : PCCP
Robert DomesTorsten Frosch

Abstract

Promising new antimalarial agents were investigated using FT-NIR and deep-UV resonance Raman spectroscopy. The Raman spectra of the seven arylisoquinolines (AIQ) were calculated with the help of density functional theory (DFT). Very good agreement with the experimental data was achieved and a convincing mode assignment was performed with the help of the calculated potential energy distribution (PED). For the non-resonant Raman spectra the most prominent bands were assigned to ν(C[double bond, length as m-dash]C) stretching modes of the isoquinoline system. To differentiate between substances with similar structures, deep-UV resonance Raman spectra were recorded. Raman bands in the range between 1250 and 1210 cm-1 were assigned to ν(C[double bond, length as m-dash]C) stretching vibrations in combination with δ(HCC) deformation vibrations of the aryl rests. These vibrations of the aryl part of the molecules were selectively enhanced, which, thus, enabled the differentiation of similar active agents from each other. For λexc = 257 nm excitation, strong ν(C[double bond, length as m-dash]C) vibrations of the isoquinoline (benzo-) part dominate the Raman spectrum in the range between 1685 and 1585 cm-1 and for λexc = 244 nm the Raman...Continue Reading

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Citations

Sep 8, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Timea FroschTorsten Frosch
Sep 19, 2019·Analytical and Bioanalytical Chemistry·Anne SieburgTorsten Frosch
Dec 6, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Timea FroschTorsten Frosch
Apr 23, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Domes ChristianTorsten Frosch
Dec 15, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Sebastian WolfTorsten Frosch
Aug 28, 2020·Analytical Chemistry·Andreas KneblTorsten Frosch
Oct 20, 2018·The Journal of Physical Chemistry. B·David PunihaoleRenee R Frontiera
Nov 6, 2018·Analytical Chemistry·Di YanTorsten Frosch
May 6, 2019·Analytical Chemistry·Andreas KneblTorsten Frosch
Dec 19, 2021·Analytical Chemistry·Dana Cialla-MayJürgen Popp

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