Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method

In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000–400 cm−1 and 3500–50 cm−1, respectively. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated vibrational frequences were analyzed and compared with experimental results. Characteristic vibrational bands of the pyrone ring, methylene and CO groups have been identified.