ArticleMolecules (Basel, Switzerland)2026
Comparative Experimental Raman, DFT, and Chemometric Characterization of Selected Phenolic Acids: Structural and Environmental Contributions to the Vibrational Response.
Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Phenolic acids exhibit structure-dependent vibrational responses governed by aromatic substitution, π-conjugation, oxygenated functional groups, and molecular environment. In this work, p-coumaric, caffeic, trans-ferulic, and gallic acids were investigated through an integrated experimental Raman, density functional theory (DFT), and chemometric approach to establish molecular relationships between hydroxylation, methoxylation, conjugation, and Raman spectral behavior. Raman spectra were recorded in the solid state and in an ethanol/water (1:1,
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