Add time:07/15/2019         Source:sciencedirect.com

3-hydroxyflavone (3HF) is a widely studied molecule that acts as a simplified prototype of biological, more complex flavonoids. Its solvation mechanism is still under investigation. Here we report a joint experimental and simulation study of the vibrational properties of 3HF in gas phase and in simple liquids tetrachloromethane, chloroform and acetonitrile using infra-red (IR) and Raman spectroscopies. We find reasonably good agreement between the static and molecular dynamics simulations employing density functional theory at the level of generalised gradient approximation (GGA) and hybrid functionals, but the agreement with the experimental spectra is only reasonable in the case of the IR spectroscopy and relatively poor in the case of Raman spectroscopy. The results can, however, be used as a starting point for discussing the solvation behaviour of the flavonoids.

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