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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >The Combination of X-ray Diffraction and Nuclear Quadrupole Resonance Studies of Crystals
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The Combination of X-ray Diffraction and Nuclear Quadrupole Resonance Studies of Crystals

机译:X射线衍射与晶体核四极共振研究的结合

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The application of single-crystal Zeeman nuclear quadrupole resonance (NQR) in combination with diffraction studies is discussed. Bond directions and bond angles are found by the Zeeman spectroscopy of NQR, as are symmetry elements of the structures. Centrosymmetry may be differentiated from polar structures. Weak deformations of the valence electron shell by mutual polarization can be recognized and the double-bond character of a bond may be estimated. The method is quite valuable in the study of hydrogen bonds and of dynamics of molecules such as D2O and the groups -CD3 and ND3. Most useful is the method of the combination of X- and W-diffraction because of its sensitivity to the charge distribution around atoms and its location of time scale in dynamical effects.
机译:讨论了单晶体塞曼核四极共振(NQR)与衍射研究相结合的应用。结合方向和结合角通过NQR的Zeeman光谱法获得,结构的对称元素也是如此。中心对称性可以与极性结构区分开。可以识别价电子壳由于相互极化而产生的微弱变形,并且可以估计键的双键特性。该方法在研究氢键和分子动力学(例如D2O和-CD3和ND3基团)方面非常有价值。最有用的是X衍射和W衍射的组合方法,因为它对原子周围的电荷分布很敏感,并且在动态效应中它的时标位置也不同。

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