Quantum chemical analysis of the molecular structure and vibrational spectrum of arglabin

Abstract

Results of a theoretical study of the molecular structure of arglabin are pesented. Quantum chemical calculations of the geometry and physicochemical characteristics of arglabin are performed by the semi-empirical PM6 method, the non-empirical Hartree–Fock method, and the hybrid B3LYP DFT method with 6-31G and 6-31G(d) basis sets. By the B3LYP/6-31G(d) method the vibrational frequencies and intensities of IR absorption bands of arglabin are also calculated and the detailed interpretation of the IR spectrum is given. The theoretical frequencies are well consistent with the experimental data.