AbstractThe [AgL2]ClO4 complex, where L is ketene S,S-dithioacetal type ligand, is synthesized and characterized using elemental analysis, different spectroscopic techniques (FTIR and NMR) and single crystal X-ray diffraction (SC-XRD). The Ag-atom is coordinated by two oxygen and two sulfur atoms of both bidentate ligands resulting in a distorted square planar environment augmented by two weak contacts with two oxygen atoms from the perchlorate anion. The H⋯H (42.0%), O⋯H (29.7%), C⋯H (10.8%) and S⋯H (11.7%) intermolecular contacts were quantified using Hirshfeld analysis. The PBEPBE and WB97XD methods are the best to predict the Ag–S and Ag–O(L) distances. Natural bond orbital (NBO) analysis showed that each ligand (L) transferred 0.1507 e (exp. 0.1715 e) to Ag-atom while the perchlorate anion lost 0.1748 e (exp. 0.1481 e) to silver {0.5227 e (exp. 0.5088 e)}.Graphical AbstractThe structure aspects of the newly synthesized square planar [AgL2]ClO4 complex, where L is ketene S,S-dithioacetal ligand, were analyzed using different spectroscopic techniques (FT-IR, NMR) and X-ray single crystal structure combined with DFT calculations.

中文翻译：

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乙烯酮 S,S-二硫缩醛配体的新型方形平面银 (I) 配合物的 X 射线结构和 DFT 研究

摘要 采用元素分析、不同光谱技术（FTIR 和 NMR）和单晶 X 射线衍射（SC-XRD）合成并表征了 [AgL2]ClO4 配合物，其中 L 是烯酮 S,S-二硫缩醛型配体。银原子由两个双齿配体的两个氧和两个硫原子配位，导致扭曲的方形平面环境通过与高氯酸根阴离子中的两个氧原子的两个弱接触而增强。H⋯H (42.0%)、O⋯H (29.7%)、C⋯H (10.8%) 和 S⋯H (11.7%) 分子间接触使用 Hirshfeld 分析进行量化。PBEPBE 和 WB97XD 方法是预测 Ag-S 和 Ag-O(L) 距离的最佳方法。自然键轨道 (NBO) 分析表明，每个配体 (L) 将 0.1507 e (exp. 0.1715 e) 转移到 Ag 原子，而高氯酸根阴离子损失 0.1748 e (exp. 0.1481 e) 到银 {0.