University of Illinois Urbana-Champaign

THE CONFORMATIONAL LANDSCAPE OF TYROSOL AND ITS HYDRATES

Macario, Alberto

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7352.pdf
TF10_1.pptx

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https://hdl.handle.net/2142/122719

Description

Title
THE CONFORMATIONAL LANDSCAPE OF TYROSOL AND ITS HYDRATES
Author(s)
Macario, Alberto
Contributor(s)
  • Lopez, Juan Carlos
  • Blanco, Susana
Issue Date
2023-06-20
Keyword(s)
Clusters/Complexes
Abstract
2-(4-Hydroxyphenyl)ethanol, commonly known as Tyrosol, is a powerful antioxidant in the human diet, mainly found in olive oil. It also presents other biological properties such as cardiovascular drug or geroprotector agent, among others. As it widely known, these biological properties are related with its molecular structure and its conformational landscape. Here we presented the study of the molecular structure and conformational panorama of tyrosol and its mono- and dihydrated complexes, by means of gas-phase high-resolution rotational spectroscopy. From a vast number of predicted conformers, three of them have been experimentally identified for the monomer. The large amplitude motions interconverting the predicted and observed forms have been studied by means of computational methods. Five different conformers were observed for the monohydrated complex, all of them preserving the monomer structures with the water being able to interact as a proton acceptor with both hydroxy groups. In this competition between these two groups the interaction with the hydroxy group attached to the phenyl ring seems to present a higher stability. This is corroborated with the observation of two conformers of the dihydrated complex, which also preserves the structures of the two most stable monomer forms with water dimer forming a cycle only with the hydroxy group attached to the phenyl ring.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122719
DOI
https://doi.org/10.15278/isms.2023.7352

Owning Collections

Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY