Using the Intramolecular Contribution to the Second Moment of NMR Line Shape to Detect Site Symmetry Breakdown in Molecular Crystals

F. Bashirov, N. Gaisin
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Abstract

A new approach to simulating the intramolecular contribution to the anisotropic second moment of NMR spectral lines broadened by magnetic dipole-dipole interaction of nuclei is suggested. The extended angular jump model is used by approximating the local hindered molecular motion (HMM). The theoretical result allow describing the site symmetry distortion by new experimental parameters , the dynamic weights of irreducible representations of the HMM crystallographic point symmetry group. The application of the theory to describing the intraionic second moment of the proton NMR spectral line in monocrystalline ammonium chloride proves the tetragonal distorted tetrahedral site symmetry of ammonium ions.
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利用分子内对核磁共振线形第二矩的贡献来检测分子晶体中的位对称击穿
提出了一种新的方法来模拟原子核间磁偶极-偶极相互作用对核磁共振谱线各向异性第二矩的分子内贡献。通过近似局部受阻分子运动(HMM),采用扩展角跃迁模型。理论结果允许用新的实验参数,即HMM晶体点对称群的不可约表示的动态权值来描述点对称畸变。将该理论应用于描述单晶氯化铵中质子核磁共振谱线的电子内秒矩,证明了铵离子的四方畸变四面体位对称。
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