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

• Published in: Journal of molecular structure Vol. 1049; pp. 220 - 226
• Main Authors: Karakaş Sarıkaya, E., Dereli, Ö., Erdoğdu, Y., Güllüoğlu, M.T.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 08-10-2013
• Subjects: 7-Ethoxycoumarin; chemical structure; coumarins; DFT; Fourier transform infrared spectroscopy; FT-IR; FT-Raman; Molecular structure; Raman spectroscopy; vibrational properties; Vibrational spectra; FT-IR; 7-Ethoxycoumarin; DFT; Molecular structure; FT-Raman; Vibrational spectra
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2013.06.026

[Display omitted]
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 4000–400cm−1 and 3500–50cm−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.