Structural and Spectral Analysis of Epicatechin Molecule by Density Functional Theory Method

Authors : Fatıma DEMİR, Mustafa KARAKAYA, Fatih UCUN

Pages : 47-56

View : 6 | Download : 3

Publication Date : 2021-03-25

Article Type : Research Paper

Abstract :In this study, firstly the minimum energy structure of the title compound was determined by a result of the scanning of the potential energy surface at DFTinsert ignore into journalissuearticles values(B3LYP);/6-31 G insert ignore into journalissuearticles values(d, p); from -180o to -180o at 20o steps at a dihedral angle. Then, the ground state optimized structure and spectral results of the molecule were calculated by using DFTinsert ignore into journalissuearticles values(B3LYP); method at 6-311++Ginsert ignore into journalissuearticles values(d,p); level of theory. Its optimized structure parameters insert ignore into journalissuearticles values(bond lengths, bond angles and torsion angles);, vibrational frequencies and chemical shift values were listed and, compared with the corresponding experimental results.
Keywords : Optimization, Epicatechin, Vibrational Frequency, Chemical Shift, DFT