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Abstract：
Gold(III) complexes with different ligands can provide researchers with a measure against pathogenic microorganisms with antibiotic resistance. We reported in our previous paper that the UV-Vis spectra of different protonated species of complexes formed by gold(III) and five hydrazones derived from pyridoxal 5\'-phosphate are similar to each other and to the spectra of free protonated hydrazones. The present paper focuses on the reasons of the noted similarity in electron absorption spectra. The geometry of different protonated species of complexes of gold(III) and hydrazones (15 structures in total) was optimized using the density functional theory (DFT). The coordination polyhedron of gold(III) bond critical points were further studied to identify the symmetry of the gold coordination sphere and the type of interactions that hold the complex together. The UV-Vis spectra were calculated using TD DFT methods. The molecular orbitals were analyzed to interpret the calculated spectra.
摘要：
具有不同配体的金（III）络合物可以为研究人员提供针对具有抗生素抗性的病原微生物的措施。我们在以前的论文中报道了由金（III）和5个衍生自吡哆醛5'-磷酸盐的腙形成的不同质子化配合物的紫外-可见光谱彼此相似，并且与游离质子化腙的光谱相似。本文重点介绍了电子吸收光谱中出现相似性的原因。使用密度泛函理论（DFT）优化了金（III）和腙（总共15种结构）配合物的不同质子化物种的几何形状。进一步研究了金（III）键临界点的配位多面体，以确定金配位球的对称性以及将复合物保持在一起的相互作用类型。使用TDDFT方法计算UV-Vis光谱。分析分子轨道以解释计算的光谱。
