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Structure and Dynamics of the Crystalline Stable Phase of 2-Chlorothiophene

机译：2-氯噻吩结晶稳定相的结构和动态

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摘要

The dynamics of a simple and rigid molecule (2-chlorothiophene) has been studied by means of broadband dielectric spectroscopy (BDS) within the low-temperature stable crystalline phase, whose structure has been determined by means of powder X-ray diffraction (PXRD) measurements. The triclinic P1 structure consists of two molecules per asymmetric unit (Z' = 2) with site occupancies of 80:20 and 60:40 for each molecule of the asymmetric unit. Such a statistical intrinsic disorder is associated with two dynamical relaxation processes corresponding respectively to out-of-plane relaxations around the C-Cl 2-fold molecular axis and in-plane reorientational motions as proposed previously (Fujiromi and Oguni, J. Phys. Chem. Solids 1993, 54, 437-612). The PXRD and BDS measurements allow rationalizing published nuclear quadrupole resonance data. We show that only the concurrent use of different experimental techniques provides the answer to a complicated case of orientational molecular dynamics in the solid state.
机译：通过低温稳定结晶相的宽带介电光谱（BDS）研究了简单和刚性分子（2-氯噻吩）的动态，其结构通过粉末X射线衍射（PXRD）确定测量。三级P1结构由每个不对称单元（Z'= 2）的两个分子组成，每个不对称单元的每个分子为80:20和60:40的场地占用。这种统计内在病症与分别对应于C-Cl 2倍的分子轴和面内弛豫的两个动态松弛过程以及先前提出的（Fujiromi和Oguni，J.Mymi，J. Phys。化学。固体1993,54,437-612）。 PXRD和BDS测量允许合理化已发布的核心谐振谐振数据。我们表明，只有不同实验技术的并发使用在固态中的取向分子动力学的复杂情况提供了答案。

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  • 来源
    《Crystal growth & design》 |2019年第11期|共9页
  • 作者

    Romanini Michela; Negrier Philippe; Barrio Maria; Mondieig Denise; Serra Pablo; Zuriaga Mariano J.; Macovez Roberto; Tamarit Josep-Lluis;

  • 作者单位

    Univ Politecn Cataluna Grp Caracteritzacio Mat Dept Fis EEBE Campus Diagonal Besos Av Eduard Maristany 10-14 Barcelona 08019 Catalonia Spain;

    Univ Bordeaux CNRS LOMA UMR 5798 F-33400 Talence France;

    Univ Politecn Cataluna Grp Caracteritzacio Mat Dept Fis EEBE Campus Diagonal Besos Av Eduard Maristany 10-14 Barcelona 08019 Catalonia Spain;

    Univ Bordeaux CNRS LOMA UMR 5798 F-33400 Talence France;

    Univ Nacl Cordoba Fac Matemat Astron Fis &

    Comp Ciudad Univ X5016LAE Cordoba Argentina;

    Univ Nacl Cordoba Fac Matemat Astron Fis &

    Comp Ciudad Univ X5016LAE Cordoba Argentina;

    Univ Politecn Cataluna Grp Caracteritzacio Mat Dept Fis EEBE Campus Diagonal Besos Av Eduard Maristany 10-14 Barcelona 08019 Catalonia Spain;

    Univ Politecn Cataluna Grp Caracteritzacio Mat Dept Fis EEBE Campus Diagonal Besos Av Eduard Maristany 10-14 Barcelona 08019 Catalonia Spain;

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  • 正文语种 eng
  • 中图分类 晶体学;
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