Determination of the molecular structure and spectroscopic properties of capsaicin
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pergamon-Elsevier Science Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this study, the ground state molecular structure and spectroscopic features of cis-and trans-forms of capsaicin were investigated using DFT (B3LYP) invoking 6-311++G(d,p) basis set. The optimized geometry of capsaicin was determined for the isolated molecule in a vacuum, and then the vibrational spectra -IR and Raman-were obtained, and the assignments of fundamental vibrational modes were done. By applying the GIAO method, proton and carbon chemical shifts were computed for the gas and solvated phases. Besides using the TD-DFT, the Hirshfeld surface and Molecular Electrostatic Potential surfaces were obtained and evaluated to understand the electronic properties. The Total and partial density of state (TDOS and PDOS) spectra were also examined. All obtained computational results were compared with the previously reported experimental data. A high accuracy was obtained for the ground state geometrical structure, and thus, the vibrational frequencies especially lie on the finger print region are predicted also with a high correlation. Similarly, the optimization of chemical shift values calculated by considering solvent effects with experimental data were found as high R2 values of 0.9953 and 0.9455 for C and H atoms, respectively. This comparison shows that the DFT method precisely predicts capsaicin's molecular and spectroscopic characteristics.
Açıklama
Anahtar Kelimeler
Capsaicin, Density functional theory, Spectroscopic characterization, Hirshfeld surface, Density of states
Kaynak
Radiation Physics and Chemistry
WoS Q Değeri
Q1
Scopus Q Değeri
Q2
Cilt
208