Experimental and theoretical spectroscopic studies of anticancer drug rosmarinic acid using HF and density functional theory

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of anticancer drug of rosmarinic acid. The optimized molecular structure, atomic charges, vibrational frequencies, natural bond orbital analysis and ultraviolet–visible spectral interpretation of rosmarinic acid have been studied by performing HF and DFT/B3LYP/6-31G(d,p) level of theory. The FT–IR (solid and solution phase), FT–Raman (solid phase) spectra were recorded in the region 4000–400 and 3500–50 cm−1, respectively. The UV–Visible absorption spectra of the compound that dissolved in ethanol were recorded in the range of 200–800 nm. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO calculations. Based on the UV spectra and TD–DFT calculations, the electronic structure and the assignments of the absorption bands were carried out. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

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► The FTIR and FT–Raman spectra of rosmarinic acid were recorded.
► The vibrational frequencies were calculated by DFT method and compared.
► UV–Vis spectra were recorded and compared with calculated ones.
► NBO and MEP analysis were also carried out.