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

Sayı

Künye