| [Zn(py)2SHSH]的合成、晶体结构及理论研究 |
| Synthesis, Crystal Structure and Theoretical Study of [Zn(py)2SHSH] |
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| 摘要: |
| 关键词: 水杨醛缩水杨酰肼席夫碱 [Zn(py)2SHSH] 晶体结构 B3LYP |
| 基金项目: |
| Abstract: The crystal of zinc complex with salicylaldehyde salicylhydrazone(SHSH) was obtained in DMF and pyridine. It has been characterized by IR, UV, element analysis and X-ray diffraction analysis. The crystallographic data were as follows: monoclinic system, space group Pn, a=1.094 6 nm, b=0.884 0 nm, c=1.161 0 nm, β=101.350°, Z=2, V=1.101 0 nm3, Dc=1.441 g·cm-3, μ=1.148 mm-1, F(000)=492 and the final R=0.029 5 and wR=0.068 5 for 2 642 observed reflections with I≥2σ(I). The X-ray crystal structure analysis revealed that the center zinc(Ⅱ) is bonded to two oxygen atoms and one nitrogen atoms from a tridentate ligand(SHSH) and two nitrogen atoms from two solvent pyridine molecules to form a five-coordinate distorted trigonal bipyramid. The full-optimized molecular geometries of title complex was calculated at B3LYP/6-31G and HF/6-31G levels with Guassian 98W program. CCDC: 252832. |
| Keywords: salicylaldehyde salicylhydrazone [Zn(py)2SHSH] crystal structure B3LYP |
| 投稿时间：2004-06-08 修订日期：2004-10-08 |
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| 胡宗球,丁瑜,祝心德,陈彦国,王成刚.[Zn(py)2SHSH]的合成、晶体结构及理论研究[J].无机化学学报,2005,21(1):78-82. |
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