π-π Stacking,Hydrogen Bonding and Magnetic Coupling Mechanism on a Mono-nuclear Cu~Ⅱ Complex |
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作者姓名: | 李红 于丽 张士国 王玉清 石敬民 |
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作者单位: | Binzhou Key Laboratory of Material Chemistry, Department of Chemistry and Chemical Engineering, Binzhou University;Department of Chemistry, Shandong Normal University |
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基金项目: | supported by the National Natural Science Foundation of China (No. 20971080);the Natural Science Foundation of Shandong Province (No. ZR2009BM026 and ZR2009BL002) |
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摘 要: | A new mono-nuclear CuII complex [Cu(DPP)(DP)Br](ClO4)H2O (DPP = 2-(3,5- dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline, DP = 3,5-dimethyl-1H-pyrazole) has been syn- thesized with 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-phenanthroline and 3,5-dimethyl-1H-pyrazole as ligands, and its crystal structure was determined by X-ray crystallography. The crystal is of monoclinic system, space group P21/c with a = 13.765(2), b = 17.044(3), c = 10.9044(16), β= 97.112(2)°, V = 2538.5(6)3, Z = 4, C22H24BrClCuN6O5, Mr = 631.37, Dc = 1.652 g/cm3, F(000) = 1276 and μ= 2.585 mm-1. In the crystal, DPP functions as a tridentate ligand and CuII ions assume a distorted square pyramidal geometry with Br atom lying on the apex, and at the same time, there is π-π stacking between adjacent complexes, which deals with two 1,10-phenanthroline plane rings. In addition to the π-π stacking, there are C-H···Br non-classic hydrogen bonds between adjacent complexes. The theoretical calculations reveal that the π-π stacking and C-H···Br non-classic hydrogen bond result in a weak anti-ferromagnetic interaction with 2J = -5.34 cm-1 and a weak ferromagnetic 2J = 5.92 cm-1, respectively. The magnetic coupling sign from the π-π stacking could be explained with McConnell I spin-polarization mechanism.
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关 键 词: | 耦合机制 堆叠 氢键 单核 反铁磁相互作用 晶体结构测定 邻菲罗啉 三齿配体 |
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