The ortho-substituted (E)-1-((2-methoxyphenyl)diazenyl)naphthalen-2-ol and the meta-substituted (E)-1-((3-methoxyphenyl)diazenyl)naphthalen-2-ol were, respectively, used in the synthesis of two new complexes, bis[1-(2-methoxyphenylazo)-2-naphthoxy]palladium(II) and bis[1-(3-methoxyphenylazo)-2-naphthoxy]palladium(II), noted (I) and (II), respectively. (I) and (II) were characterized by physicochemical and spectroscopic methods, and their molecular structures were determined by X-ray crystallography. Both complexes display a square-planar geometry, which is reproduced by full geometry optimizations at the DFT/B3LYP level. Calculations were also performed on the free ligands (in their precursor form), as well as their para-substituted isomer (E)-1-((4-methoxyphenyl)diazenyl)naphthalen-2-ol and its hypothetical complex bis[1-(4-methoxyphenylazo)-2-naphthoxy]palladium(II) (compound (III). Calculations were also performed on the free p-phenylazo-2-naphthol ligand (p-MoxyPhNap), in order to understand their bonding and to analyze their electronic structure. TD-DFT calculations were also performed on the three complexes to simulate their absorption spectra from and compare to the experimental UV–Vis data of (I) and (II). The main peaks in the spectrum of (I) are assigned to mixed LMCT/LLCT and π–π * (ILCT) transition, while the unique major peak afforded by (II) is assigned to MLCT and LLCT transitions.

中文翻译：

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两种衍生自取代 (1-苯基偶氮)-2-萘酚的偶氮-钯 (II) 配合物的合成、光谱表征、晶体结构和理论研究

邻位取代的（E）-1-（（2-甲氧基苯基）二氮烯基）萘-2-醇和间位取代的（E）-1-（（3-甲氧基苯基）二氮烯基）萘-2-醇分别是，用于合成两种新的配合物，双[1-(2-甲氧基苯基偶氮)-2-萘氧基]钯(II)和双[1-(3-甲氧基苯基偶氮)-2-萘氧基]钯(II)，注意到( I) 和 (II)，分别。(I)和(II)通过物理化学和光谱方法表征，并且它们的分子结构通过X射线晶体学确定。两个复合体都显示方形平面几何，这是通过 DFT/B3LYP 级别的完整几何优化再现的。还对游离配体（以其前体形式）进行了计算，以了解它们的键合并分析它们的电子结构。还对三种复合物进行了 TD-DFT 计算，以模拟它们的吸收光谱，并与（I）和（II）的实验 UV-Vis 数据进行比较。(I) 光谱中的主峰分配给混合 LMCT/LLCT 和 π-π * (ILCT) 跃迁，而 (II) 提供的独特主峰分配给 MLCT 和 LLCT 跃迁。以了解它们的键合并分析它们的电子结构。还对三种复合物进行了 TD-DFT 计算，以模拟它们的吸收光谱，并与（I）和（II）的实验 UV-Vis 数据进行比较。(I) 光谱中的主峰分配给混合 LMCT/LLCT 和 π-π * (ILCT) 跃迁，而 (II) 提供的独特主峰分配给 MLCT 和 LLCT 跃迁。