DFT-Based Modeling and Interpretation of the Rat Skin Raman Spectrum
P. Aliyev1, E. Yu. Stepanovich1, A. M. Likhter1, K. V. Berezin2
1 V.N. Tatishchev Astrakhan State University, Astrakhan, Russia
2 N.G. Chernyshevsky Saratov State National Research University, Saratov, Russia
Abstract
The results of an experimental and theoretical study of the Raman spectrum of rat skin are presented. The experimental Raman spectrum was recorded in the range of 400–1800 cm⁻¹. To interpret the observed bands, quantum-chemical modeling was performed using density functional theory (DFT) with the hybrid B3LYP functional and the 6-31G(d) basis set. Molecular fragments reflecting the main chemical composition of skin — collagen, elastin, keratin, and lipid components — were selected as model systems. The spatial structures of the model molecules were optimized, and the normal vibration frequencies and Raman intensities were calculated. Force field scaling was performed to account for anharmonic effects. Based on a comparison of experimental and calculated data, a complete assignment of the observed Raman bands to specific vibration types (stretching and bending vibrations of C–C, C–H, C–N, C=O bonds, amide I, II, III modes, etc.) was carried out. The calculated spectra show good agreement with the experimental data, confirming the adequacy of the selected molecular models. The obtained results provide a foundation for the rapid diagnostics of skin condition using Raman spectroscopy.
Speaker
Aliyev Piri
V.N. Tatishchev Astrakhan State University, Astrakhan
Russia
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