- Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Vol: 21 Issue: 3
- Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-C...
Experimental and Theoretical Investigation of Molecular Structure and Vibrational Frequencies of 3-Cyano-7-hydroxycoumarin by Density Functional Theory
Authors : Adnan Sağlam
Pages : 767-773
Doi:10.19113/sdufbed.09372
View : 12 | Download : 7
Publication Date : 2017-08-08
Article Type : Other
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, 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.Keywords : 3C7HC, Vibrational frequencies, IR, Raman spectra, DFT