@article{article_823456, title={Structural and Spectral Analysis of Epicatechin Molecule by Density Functional Theory Method}, journal={Journal of Multidisciplinary Modeling and Optimization}, volume={3}, pages={47–56}, year={2021}, author={Demir, Fatıma and Karakaya, Mustafa and Ucun, Fatih}, keywords={Optimization, Epicatechin, Vibrational Frequency, Chemical Shift, DFT}, 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 DFT(B3LYP)/6-31 G (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 DFT(B3LYP) method at 6-311++G(d,p) level of theory. Its optimized structure parameters (bond lengths, bond angles and torsion angles), vibrational frequencies and chemical shift values were listed and, compared with the corresponding experimental results.}, number={2}, publisher={Ahmet ŞAHİNER}