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

被引：4
|
作者：
Bakhmutov, Vladimir, I [1 ]
Elliott, Douglas W. [1 ]
Contreras-Ramirez, Aida [1 ]
Clearfield, Abraham [1 ]
Zhou, Hong-Cai [1 ,2 ]
机构：
[1] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA
[2] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA
来源：
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2020年 / 11卷 / 13期
基金：
美国国家科学基金会;
关键词：
CHEMICAL-SHIFT TENSORS; MOLECULAR ROTORS; DYNAMICS; MOTORS; DFT;
D O I：
10.1021/acs.jpclett.0c01173
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
According to the solid-state C-13, P-31 NMR study and C-13 chemical shift anisotropy (CSA) measurements, aromatic rings in the layered metal(IV) phosphonate materials behave as low-energy rotors at rotation activation energy, E-act, of 1.4-3.0 kcal/mol. The rotational mechanism consists of 180 degrees 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.
引用
收藏
页码：4958 / 4961
页数：4
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