华东师范大学学报(自然科学版) ›› 2007, Vol. 2007 ›› Issue (6): 56-61,8.

• 化学 • 上一篇    下一篇

高氯酸银-苯配合物结构的重新测定和从头计算

马辉，董玲玲，刘英，吴良平   

  1. 华东师范大学 化学系，上海200062
  • 收稿日期:2006-11-01 修回日期:2006-12-01 出版日期:2007-11-25 发布日期:2007-11-25
  • 通讯作者: 吴良平

Structural Reexamination and Ab-initio Calculation on the Silver(I) Perchlorate-Benzene Complex(Chinese)

MA Hui , DONG Ling-ling , LIU Ying, WU Liang-ping   

  1. Department of Chemistry, East China Normal University, Shanghai200062, China
  • Received:2006-11-01 Revised:2006-12-01 Online:2007-11-25 Published:2007-11-25
  • Contact: WU Liang-ping

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摘要： 在低温下对高氯酸银-苯配合物AgClO4•C6H6的晶体结构进行了重新测定，晶体属斜方晶系，空间群Cmcm（#63）.晶胞参数：a=8.154 0(6)×10-10 m， b=7.918(4)×10-10 m， c=11.717(1)×10-10 m，V=756.4(4)×10-30m3, Z = 4, 精度偏离因子R=0.023, Rw =0.050.根据该配合物晶体结构特征和从头计算的研究结果, 与前人报道的结构数据进行了对比, 指出两次测定在结构上的差异.据此, 提出了目前在中外教科书中有关苯在与银离子配位时发生严重变形的描述有待更正的必要性.

关键词: 高氯酸银-苯配合物, 晶体结构, 从头计算法, 高氯酸银-苯配合物, 晶体结构, 从头计算法

Abstract: The silver(I) perchlorate-benzene complex,AgClO4•C6H6,was synthesized and structurally reexamined by X-ray crystallography at low temperature.The compound crystallized in the orthorhombic space group Cmcm（#63）, with unit cell dimensions of a=8.154 0(6)×10-10 m， b=7.918(4)×10-10 m， c=11.717(1)×10-10 m，V=756.4(4)×10-30 m3,Z=4.The study revealed details of the structure not observed by previous authors in respect of the distortions of the benzene molecule and the coordination environment of the metal ion.The data are consistent with the results obtained from ab-initio calculation of the complex.

Key words: crystal structure, ab-initio calculation, silver perchlorate-benzene complex, crystal structure, ab-initio calculation

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