揭示了马格努斯粉红色盐的结构
Bryan E G Lucier1, Karen E Johnston, Wenqian Xu
1Department of Chemistry and Biochemistry, University of Windsor , Windsor, Ontario, Canada N9B 3P4.
Journal of the American Chemical Society
|January 21, 2014
概括
研究人员使用先进的NMR和X射线衍射揭示了马格纳斯粉红色盐的晶体结构. 这项研究澄清了盐及其前体之间的结构差异,有助于未来的化合物表征.
科学领域:
- 固态化学 固态化学
- 无机化学 无机化学 无机化学
- 材料科学是一种材料科学.
背景情况:
- 马格努斯盐,历史上被称为马格努斯粉红盐 (MPS) 和马格努斯绿盐 (MGS),是的协调化合物.
- 了解它们的精确晶体结构对于阐明它们的化学特性和反应性至关重要.
- 之前的MPS结构数据是不完整的或无法获得的.
研究的目的:
- 为了确定以前未知的马格纳斯粉红色盐 (MPS) 的晶体结构.
- 为了研究异构体马格纳斯的绿盐 (MGS) 和合成前体.
- 为了研究连接物排列和分子间相互作用对磁屏蔽张器的影响.
主要方法:
- 多核超宽线固态核磁共振 (NMR) 光谱学 ((195) Pt, (14) N, (35) Cl).
- 粉末X射线衍射 (pXRD) 使用瑞特维尔德精细化.
- 进行X射线吸收细结构 (XAFS) 实验.
- 金磁屏蔽张器的第一原理计算.
主要成果:
- 确定了MPS的晶体结构[Pt(NH3) [4][PtCl4],揭示了P-1对称性和一个伪四边形单元细胞.
- 使用NMR和pXRD确定了MPS,MGS和前体之间的显著结构差异.
- 计算的磁屏蔽张量与实验数据相对应得很好,对联体环境和Pt-Pt距离敏感.
结论:
- 由于长的Pt-Pt距离 (>5.5 Å) 和非平行Pt正方形平面,MPS的晶体结构禁止分子间Pt-Pt金属性相互作用.
- 超宽线NMR,pXRD和计算方法的联合使用是描述含系统的强大方法.
- 这项工作为进一步研究协调化合物的结构性质关系提供了基础.
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