...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Crystallography reports >Molecular and Crystal Structures of Decamethylruthenocene (η~5-C_5Me_5)_2 Ru in the Temperature Range 153-300 K: Thermal Motion in a Crystal According to X-ray Diffraction Data
【24h】

Molecular and Crystal Structures of Decamethylruthenocene (η~5-C_5Me_5)_2 Ru in the Temperature Range 153-300 K: Thermal Motion in a Crystal According to X-ray Diffraction Data

机译：153-300 K温度范围内的十甲基钌茂金属（η〜5-C_5Me_5）_2 Ru的分子和晶体结构：根据X射线衍射数据的晶体热运动

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The crystal structure of decamethylruthenocene (η~5-C_5Me_5)_2Ru (I) is investigated by X-ray diffraction. It is demonstrated that the compound studied crystallizes in two polymorphic modifications, namely, modification Ia with space group P2_1/m (Z = 2) in the temperature range 153-300 K and modification Ib with space group P2_1 (Z = 4) at 203 K. No temperature phase transition between the modifications is found. In crystal Ia, the molecule occupies a special position in the mirror plane. In crystal Ib, the molecule is located in the general position. The cyclic ligands η~5-C_5Me_5, (Cp~*) are aligned parallel to each other and adopt an eclipsed conformation. The bond lengths in compounds Ia and Ib are identical. Analysis of the anisotropic displacement parameters of the atoms indicates that molecules Ia and Ib are not structurally rigid and that the Cp~* rings involved in these molecules can execute independent librations. In the temperature range 153-300 K, the Cp~*(1) ligand in molecule Ia is statically disordered over two positions. The barrier heights B_5 for rotation of the Cp~* ligands are estimated both from the root-mean-square amplitudes of librations <φ~2> and with the use of the atom-atom potential method.
机译：通过X射线衍射研究了十甲基钌茂金属（η〜5-C_5Me_5）_2Ru（I）的晶体结构。结果表明，所研究的化合物以两种多晶型物结晶，即在153-300 K温度范围内具有空间群P2_1 / m（Z = 2）的修饰Ia和具有空间群P2_1 / n（Z = 4）的修饰Ib。在203K。在修饰之间没有发现温度相变。在晶体Ia中，分子在镜平面中占据特殊位置。在晶体Ib中，分子位于一般位置。环状配体η〜5-C_5Me_5（Cp〜*）彼此平行排列，并呈偏光构象。化合物Ia和Ib中的键长相同。对原子的各向异性位移参数的分析表明，分子Ia和Ib在结构上不是刚性的，并且这些分子中涉及的Cp〜*环可以执行独立的释放。在153-300 K的温度范围内，分子Ia中的Cp〜*（1）配体在两个位置上静态无序。 Cp〜*配体旋转的势垒高度B_5既可以通过自由度的均方根值<φ〜2>估算，也可以使用原子-原子势方法估算。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号