Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory

In this research, geometrical structure and vibrational spectra of 3-cyano-7-hydroxycoumarin insert ignore into journalissuearticles values(3C7HC); were studied experimentally and theoretically. Experimentally, FT-IR insert ignore into journalissuearticles values(infrared); and FT-R insert ignore into journalissuearticles values(Raman); spectra of 3C7HC molecule were respectively obtained in the range of 4000-400 cm -1 and 3500-100 cm -1 . Theoretically, the optimized geometric structures, vibrational spectra and corresponding assignments according to two possible configurations of the 3C7HC molecule were investigated using the density functional method insert ignore into journalissuearticles values(B3LYP); with 6-311++G insert ignore into journalissuearticles values(d,p); basis set. When analyzes were performed, C S symmetry property of 3C7HC molecule was used. It was seen that the experimental and calculated data of the 3C7HC molecule were highly compatible with each other.