THE CONFORMATIONAL LANDSCAPE OF TYROSOL AND ITS HYDRATES

Macario, Alberto

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

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

Language

eng

Handle URL

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

DOI

https://doi.org/10.15278/isms.2023.7352

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