MOLECULAR CRYSTALS AND LIQUID CRYSTALS, vol.736, no.1, pp.72-92, 2022 (SCI-Expanded)
Article / Article
MOLECULAR CRYSTALS AND LIQUID CRYSTALS
Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
carbazate, DNA docking, hydrazone, Pd(II) complex, X-ray diffraction, DENSITY-FUNCTIONAL THERMOCHEMISTRY, DNA-BINDING PROPERTIES, IN-VITRO CYTOTOXICITY, PALLADIUM(II) COMPLEXES, STRUCTURAL-CHARACTERIZATION, COPPER(II) COMPLEXES, CRYSTAL-STRUCTURES, DIOXIDOVANADIUM(V) COMPLEXES, ANTIBACTERIAL ACTIVITY, ANTIMICROBIAL ACTIVITY
Ondokuz Mayıs University Affiliated:
A new Pd(II) metal complex of the ethyl-3-(3-ethoxy-2-hydroxybenzylidene)-carbazate (ehbcH(2)) ligand was obtained. The ligand and its complex were characterized using the several spectroscopic techniques. The molecular structure of the complex was established using single-crystal X-ray diffraction. Computational examination of the ligand and its complex was performed using density functional theory (DFT) to obtain an optimized geometry. The HOMO/LUMO energy levels, and the global and local reactivity descriptors were calculated to obtain an insight into the structure and reactivity behavior. The molecular docking studies were used to investigate the interaction of all compounds with the B-DNA dodecamer.