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

Abstract

In this research, geometrical structure and vibrational spectra of 3- cyano-7-hydroxycoumarin (3C7HC) were studied experimentally and theoretically. Experimentally, FT-IR (infrared) and FT-R (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 (B3LYP) with 6- 311++G (d,p) basis set. When analyzes were performed, CS 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.