Tuning the silver(I) complexes of 3-(2-pyridyl)pyrazole-based ligands: Syntheses and crystal structures of the complexes, as well as theoretical investigations on the coordination abilities of the ligands

• Published in: Journal of molecular structure 2007-10, Vol.843 (1), p.66-77
• Main Authors: Liu, Chun-Sen, Li, Jian-Rong, Zou, Ru-Qiang, Zhou, Jiang-Ning, Shi, Xue-Song, Wang, Jun-Jie, Bu, Xian-He
• Format: Article
• Language: English
• Subjects: 3-(2-Pyridyl)pyrazole-based ligands; Ag(I) complexes; Crystal structures; DFT calculations
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2006.12.026

In our efforts to investigate the influences of different pendant aromatic groups and the spatial position of N donors in 3-(2-pyridyl)pyrazole-based ligands on the structures of their metal complexes, five structurally related ligands: 1-[3-(2-pyridyl)pyrazol-1-ylmethyl]benzene ( L 1 ), 1-[3-(2-pyridyl)pyrazol-1-ylmethyl]naphthalene ( L 2), 8-[3-(2-pyridyl)pyrazol-1-ylmethyl]quinoline ( L 3 ), 3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine ( L 4 ) and 4-[3-(2- pyridyl)pyrazol-1-ylmethyl]pyridine ( L 5 ), have been used to react with AgClO 4 to form five Ag(I) complexes, [Ag( L 1 ) 2](ClO 4) ( 1), [Ag( L 2 ) 2](ClO 4) ( 2), [Ag( L 3 )(H L 3 )](ClO 4) 2(CH 3CN) ( 3), {[Ag( L 4 )](ClO 4)} 2 ( 4), and {[Ag( L 5 )](ClO 4)} ∞ ( 5). The structural differences of these complexes may be attributed to the coordination geometries or N donor position of the pendant aromatic groups in ligands L 1 – L 5 . Also, the result reveals that various intra- and/or inter-molecular weak interactions, such as π⋯π stacking, C–H⋯π and C–H⋯O H-bonding interactions, play important roles in the formation of 1– 5, especially in the aspect of linking the multi-nuclear discrete subunits or low-dimensional entities into high-dimensional frameworks. Moreover, the coordination behaviors of ligands L 1 – L 5 have been briefly evaluated by DFT calculations.