Investigating the stability of chalcone (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-prop-2-en-1-one by Raman spectroscopy and computational calculations at high pressure

R C de Oliveira; A J Barros; G V S Mota; H R Bittencourt; W Paraguassu; C M R Remédios

doi:10.1016/j.saa.2025.125771

Investigating the stability of chalcone (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-prop-2-en-1-one by Raman spectroscopy and computational calculations at high pressure

Spectrochim Acta A Mol Biomol Spectrosc. 2025 Jan 21:331:125771. doi: 10.1016/j.saa.2025.125771. Online ahead of print.

Authors

R C de Oliveira¹, A J Barros², G V S Mota², H R Bittencourt², W Paraguassu², C M R Remédios²

Affiliations

¹ Institute of Exact and Naturals Sciences, Federal University of Pará, 66075-110 Belém, PA, Brazil; College of Application (CAp), Federal University of Roraima, 69310-000 Boa Vista, RR, Brazil. Electronic address: raul.oliveira@icen.ufpa.br.
² Institute of Exact and Naturals Sciences, Federal University of Pará, 66075-110 Belém, PA, Brazil.

PMID: 39862576
DOI: 10.1016/j.saa.2025.125771

Abstract

Chalcones are organic substances that have diverse biological activities and exhibit potential for the treatment of various diseases. The properties of these substances depend on the type and position of the functional group attached to their aromatic rings. As a result, in this work the chalcone (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-prop-2-en-1-one (C₁₆H₁₄O₃) was investigated by Raman spectroscopy and computational calculations at high pressures with the objective of analyzing its structural stability. Slight changes occur in the Raman spectra, mainly associated with the vibrational modes involving the hydroxyphenyl, methoxyphenyl rings and the hydroxy and methoxy groups, in addition to variations in the C-H∙∙∙O hydrogen bonds between 3 and 4 GPa and between 7 and 8 GPa. These small changes in the structure indicate that this chalcone is quite stable at pressures up to 10 GPa. The Raman spectra obtained during decompression show that such changes are reversible across the entire spectral range investigated.

Keywords: Chalcones; High pressures; Raman spectroscopy; Stability.