药物分析学报

抽象的

Infrared Spectral Investigations and Ab Initio Computations of Pharmacological Drug Goniofufurone Monoacetate

Amalanathana M, Ushab D, Hubert Joec I and Ajithabaid MD

Infrared spectra and Ab initio computation of molecule Goniofufurone monoacetate (GMA) has been analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies of GMA have been investigated with the help of B3LYP density functional theory (DFT) method. Potential energy surface (PES) scan studies have also been carried out by Ab initio calculations using DFT level. The natural bond orbital (NBO) analysis confirms the occurrence of strong intramolecular hydrogen bonding in the molecule.