Abstract:

The theoretical calculations of the structure, whose X-ray diffraction experiment and spectroscopic properties were examined, were calculated using the DFT, B3LYP and LanL2DZ base set. The geometric parameters of the optimized structure and the experimental structure obtained as a result of X-ray diffraction are quite compatible. Sulfatiazole ligand was calculated using the DFT / B3LYP / 6-311G base set. After obtaining the most stable form of the complex, local and global chemical activities were determined from HOMO and LUMO energies. % contribution of intermolecular interactions, fingerprint determination and total surface maps were examined by Hirshfeld surface analysis method. Global chemical activities have been determined with the hardness and softness parameters calculated using the leading molecular orbitals, HOMO and LUMO energies, and local chemical activity data has been obtained with Mulliken population analysis and molecular electrostatic potential. Thus, the electrophilic and nucleophilic index of the structure is determined. In addition, the theoretical IR values of the Zn-stz complex synthesized by Öztürk were compared with the experimental results.

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