The rotational spectra of flavone and flavanone: laser ablation and heating methods for vaporization.

Blanco, Susana

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https://hdl.handle.net/2142/107649 Copy

Description

Title

The rotational spectra of flavone and flavanone: laser ablation and heating methods for vaporization.

Author(s)

Blanco, Susana

Contributor(s)

• Lopez, Juan Carlos
• Macario, Alberto

Issue Date

2020-06-24

Keyword(s)

Conformers and isomers

Abstract

Flavonoids constitute a family of natural compounds found in a large number of fruits and vegetables being responsible for many of their vivid colours. Flavonoids are the largest group of phytonutrients, with more than 6,000 types. Flavone (2-Phenylchromone) and flavanone (2,3-Dihydroflavone) define the basic units for whole families of these compounds, anthoxantines and flavanones respectively. Due to their biological activity, their structure–activity relationships are of interest also for medicine and biochemistry. In this work, we present the first study of the microwave spectra of both flavone and flavanone. The spectra of these two molecules have been observed using a CP-FTMW spectrometer with two vaporization methods: conventional heating and a laser ablation (LA) system recently implemented. A conformational search was done for each compound using DFT, corrected with empirical dispersion terms, and MP2 methods. We have observed only one conformer of each system and their monohydrated complexes. Flavanone is a case where DFT and MP2 methods diverge in predicting the global minimum being the experimental data in agreement with the DFT predictions.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/107649

Copyright and License Information

Copyright 2020 is held by the Author(s)

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