STUDY OF FORMATION MECHANISMS OF COMPLEXES FORMED WITH GLYOXAL SOLUTIONS USING QUANTUM CHEMICAL CALCULATIONS

In this work, interactions of glyoxal in ethyl alcohol, water and dimethylsulfoxide (DMSO) complexes and their spectral manifestations were studied using ab-initio calculations. The molecular forces, bond structure and interactions present in the molecule were analyzed. When complex formation energies are calculated, this energy increases as the number of molecules increases. Mulliken charge distributions were also analyzed through the optimal geometry of the molecules. Calculations showed that the complexes are formed through atoms in the C=O and C-H groups of glyoxal. It was shown that the charge distribution in the atoms of this group changed a lot and that complexes were formed through hydrogen bonds in the form of C=O...H and C-H...O. It was also observed that the C=O stretching vibrational bands of glyoxal were shifted to a lower frequency in the complexes formed with ethanol/water/DMSO. Frontier molecular orbitals such as Highest occupied molecular orbital (HOMO) and Lowest unoccupied molecular orbital (LUMO) of glyoxal molecule were analyzed.