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

Süleyman Demirel Üniversitesi Fen Bilimleri Enstitüsü Dergisi

Adnan SAĞLAM¹ 

[1] Bartın Üniversitesi;

关键词: 3C7HC;    Vibrational frequencies;    IR;    Raman spectra;    DFT;   

DOI  :  10.19113/sdufbed.09372

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown