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On Librational and Rotational Motions of Aromatic Rings in Layered Sn(IV) and Zr(IV) Phosphonate Materials: A Variable-Temperature 13C, 31P Solid-State NMR Study.
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2020-06-04 , DOI: 10.1021/acs.jpclett.0c01173
Vladimir I Bakhmutov 1 , Douglas W Elliott 1 , Aida Contreras-Ramirez 1 , Abraham Clearfield 1 , Hong-Cai Zhou 1, 2
Affiliation  

According to the solid-state 13C, 31P NMR study and 13C chemical shift anisotropy (CSA) measurements, aromatic rings in the layered metal(IV) phosphonate materials behave as low-energy rotors at rotation activation energy, Eact, of 1.4–3.0 kcal/mol. The rotational mechanism consists of 180° flips and librations around C(1)–C(4) axis. The amplitude of the librations, added to the flips, grows with temperature, shifting the reorientations toward rotational diffusion at high temperatures.

中文翻译:

层状Sn(IV)和Zr(IV)膦酸酯材料中芳环的平移和旋转运动:可变温度13C,31P固态NMR研究。

根据固态13 C,31 P NMR研究和13 C化学位移各向异性(CSA)测量,层状金属(IV)膦酸酯材料中的芳环在旋转活化能E act为时表现为低能转子。 1.4–3.0 kcal / mol。旋转机构由围绕C(1)–C(4)轴的180°翻转和释放组成。释放的幅度加到翻转中,随温度增加而增加,从而使重定向在高温下向旋转扩散移动。
更新日期:2020-07-02
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