A detailed computational investigation on the structural and spectroscopic properties of propolisbenzofuran B

摘要

This investigation deals with some structural and spectroscopic aspects of propolisbenzofuran B molecule as one of the most important bioactive molecules which exists in the bee propolis composition. FT-IR vibrational analysis carried-out at B3LYP/6–311++G(d,p) level of the theory. ¹H and ¹³C NMR chemical shift have been predicted with GIAO method. TD- DFT calculations have been established to predict the UV- Vis spectral analysis for propolisbenzofuran B molecule. The detailed structural analysis such as electronic characterization, HOMO and LUMO, DOS plot, Molecular Electronic Potential (MEP), Natural Bond Orbital (NBO) are performed and discussed for studied molecule.