Abstract

Hacer Gumuş74583*

In this study, the theoretical molecular structure of 3’-hydroxy-5,7-dimethoxy-4-O-2’-cyclflavan (C₁₇H₁₆O₅) compound was computed using Density Functional Theory/Becke,3-parameter Lee-Yang-Parr (DFT/B3LYP) methods with the 6-311++G(d,p) basis set. Additionally, Highest Occupied Molecular Orbital- Least Unoccupied Molecular Orbital (HOMO-LUMO) energies were calculated at the DFT/6-311G(d,p) level and three Dimensional (3D) molecular orbital levels were depicted. The calculated molecular geometry of the title compound was compared with experimental data, showing good agreement, particularly in optimized bond lengths along with bond angles, which closely matched X-ray data. Furthermore, the stable state molecular properties and molecular electrostatic potential surface maps were comprehensively investigated.