Article detail · 2022
Synthesis, spectroscopic analyses, DFT calculations and molecular docking studies of Pd(II) complex of hydrazone ligand derived from ethyl carbazate
Molecular Crystals and Liquid Crystals
- Year
- 2022
- ISSN
1542-1406- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
English (OpenAlex)
A new Pd(II) metal complex of the ethyl-3-(3-ethoxy-2-hydroxybenzylidene)-carbazate (ehbcH2) 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.
Topics
- Metal complexes synthesis and properties
- Crystal structures of chemical compounds
- Metal-Organic Frameworks: Synthesis and Applications
Primary topic Metal complexes synthesis and properties