DFT simulations and Raman spectroscopy properties of Capsaicin
DOI:
https://doi.org/10.31349/RevMexFis.72.030503Keywords:
Capsaicin; DFT calculations; Raman spectroscopy; conformational analysisAbstract
A theoretical study of capsaicin was conducted using density functional theory (DFT) with the B3LYP and CAM-B3LYP functionals, combined with the 6-31G(d), 6-311+G(d,p), LanL2DZ, and CC-pVDZ basis sets. The study analyzed theoretical vibrational modes, Raman spectra, conformational energies, and global minima in geometric optimization. Results indicate that the LanL2DZ basis set provides the lowest conformational energies and the fastest computation times, whereas 6-31G(d) yields higher EPM values in VEDA. The CAM-B3LYP functional, particularly when combined with advanced basis sets such as 6-311+G(d,p) and CC-pVDZ, yields more accurate electronic property predictions. Overall, CAM-B3LYP/6-311+G(d,p) offers the best compromise between computational efficiency and spectral accuracy, while B3LYP/CC-pVDZ remains suitable for preliminary analyses.
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