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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of Pb II II complexes containing a triazinic ligand
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Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of Pb II II complexes containing a triazinic ligand

机译：硫氰酸盐和二氰酰胺配体对含有三唑型配体的Pb II II复合物几何形状的光谱，结构和理论研究

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摘要

Two lead(II) complexes of 5,6‐bis(furan‐2‐yl)‐3‐(pyridin‐2‐yl)‐1,2,4‐triazine (DFPT), namely one‐dimensional (1D) catena ‐poly[[bis[5,6‐bis(furan‐2‐yl)‐3‐(pyridin‐2‐yl‐κ N )‐1,2,4‐triazine‐κ N 2 ]lead(II)]‐di‐μ‐thiocyanato‐κ 2 N : S ;κ 2 S : N ], [Pb(NCS) 2 (C 16 H 10 N 4 O 2 ) 2 ] n , 1 , and binuclear di‐μ‐dicyanamido‐κ 2 N 1 : N 5 ;κ 2 N 5 : N 1 ‐bis{[5,6‐bis(furan‐2‐yl)‐3‐(pyridin‐2‐yl‐κ N )‐1,2,4‐triazine‐κ N 2 ](nitrato‐κ 2 O , O ′)lead(II)}, [Pb 2 (C 2 N 3 ) 2 (NO 3 ) 2 (C 16 H 10 N 4 O 2 ) 4 ], 2 , as well as DFPT itself, were prepared and identified by elemental analysis, FT–IR, 1 H NMR spectroscopy and single‐crystal X‐ray structural analyses. In the double‐chain 1D coordination polymer of 1 and the binuclear structure of 2 , the Pb atom has a hemidirected ‐PbN 6 S 2 and a rare holodirected ‐PbN 6 O 2 environment, respectively, with a distorted cubic geometry. All the coordination modes of dicyanamide ligands within lead complexes were studied using the Cambridge Structural Database (CSD) to compare them with the structures of 1 and 2 . In addition to hydrogen bonds, the crystal networks are stabilized by π–π stacking interactions between the triazine, furyl and pyridine aromatic rings. The most stable theoretical structures of the title compounds predicted by density functional theory (DFT) calculations were compared with the solid‐state results.
机译：5,6-双（Furan-2-y1）-3-（吡啶-2-基）-1,2,4-三嗪（DFPT），即一维（1D）Catena - poly [[双[5,6-双（呋喃-2-基）-3-（吡啶-2-κ-n）-1,2,4-三嗪-κn 2]铅（ii）] - di -μ-硫氰酸盐-κ2n：s;κ2s：n]，[pb（ncs）2（c 16 h 10 n 4 O 2）2] n，1和binuclear di-μ-二氰酰胺-κ2 n 1：n 5;κ2n 5：n 1 -bis {[5,6-双（Furan-2-yl）-3-（pyridin-2-yl-κn）-1,2,4-三嗪-κN2]（Nitrato-κ2O，O'）铅（II）}，[Pb 2（C 2 N 3）2（NO 3）2（C 16 H 10 N 4 O 2）4]，2并通过元素分析，FT-IR，1 H NMR光谱和单晶X射线结构分析来制备和鉴定DFPT本身。在1的双链1D配位聚合物的1和双核结构的2中，PB原子分别具有丝毫的-PBN 6 S 2和罕见的Holodiowed -PBN 602环境，具有扭曲的立方体几何形状。使用剑桥结构数据库（CSD）研究了铅配合物中二氰胺配体的所有配位模式，以将它们与1和2的结构进行比较。除了氢键之外，晶体网络通过三嗪，呋喃基和吡啶芳环之间的π-π堆叠相互作用稳定。将密度官能理论（DFT）计算预测的标题化合物的最稳定的理论结构与固态结果进行了比较。

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