Abstract

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.

摘要

得到了3-(3-乙氧基-2-羟基亚苄基)-氨基甲酸乙酯( ehbc H ₂ )配体的新型Pd(II)金属配合物。使用几种光谱技术表征配体及其复合物。使用单晶 X 射线衍射确定了复合物的分子结构。使用密度泛函理论 (DFT) 对配体及其复合物进行计算检查以获得优化的几何形状。计算了 HOMO/LUMO 能级以及全局和局部反应性描述符，以深入了解结构和反应性行为。分子对接研究用于研究所有化合物与 B-DNA 十二聚体的相互作用。