Investigation of substituent effect on rhenium complexes by DFT methods: Structural analysis, IR spectrum, quantum chemical parameter, NLO and OLED properties, molecular docking

Abstract

For the synthesized 9b, 9c and 9d complexes, hypothetical complexes were formed by adding electron-withdrawing (NO2) and electron-donating (NH2) groups. Benchmark analysis was performed using the bond lengths of the synthesized complexes (9b, 9c and 9d). B3LYP-LANL2DZ/6-31+G(d), B3LYP-LANL2DZ/6-31G(d), B3LYP-SDD/6-31+G(d), B3LYP-SDD/6-31G(d), M062X-LANL2DZ/6-31+G(d), M062X-LANL2DZ/6-31G(d), M062X-SDD/6-31+G(d) and M062X-SDD/6-31G(d) levels were used for these analysis. According to the correlation coefficient, the best level was determined as M062X-SDD/6-31+G(d). IR spectra of all complexes were examined in detail. Experimental results and calculation results for IR spectra were found to be in agreement with each other. The activities of the complexes were compared with the quantum chemical parameters. It was predicted that complexes containing electron donor groups are more advantageous in terms of biological activity. Electrophilic and nucleophilic regions for complexes were determined by molecular orbitals diagrams and electrostatic potentials maps. In addition, all complexes were evaluated in terms of their optical properties (NLO and OLED) and were found suitable for both materials. Experimentally, the 9b, 9c and 9d complexes were active against the A2780 ovarian cancer cell lines. Therefore, molecular docking was performed with the selected protein (PDB ID: 5FI4) and all complexes. The obtained computational results were found to be in agreement with the experimental data.