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An internuclear J-coupling of 3He induced by molecular confinement
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-09-18 , DOI: 10.1021/jacs.0c08586
George Razvan Bacanu 1 , Jyrki Rantaharju 1 , Gabriela Hoffman 1 , Mark C Walkey 1 , Sally Bloodworth 1 , Maria Concistrè 1 , Richard J Whitby 1 , Malcolm H Levitt 1
Affiliation  

The solution-state 13C NMR spectrum of the endofullerene 3He@C60 displays a doublet structure due to a J-coupling of magnitude 77.5 ± 0.2 mHz at 340K between the 3He nucleus and a 13C nucleus of the enclosing carbon surface. The J-coupling increases in magnitude with increasing temperature. Quantum chemistry calculations successfully predict the approximate magnitude of the coupling. This observation shows that the mutual proximity of molecular or atomic species is sufficient to induce a finite scalar nuclear spin-spin coupling, providing that translational motion is restricted by confinement. The phenomenon may have applications to the study of surface interactions and to mechanically bound species.

中文翻译:

分子限制诱导的 3He 核间 J 耦合

内富勒烯 3He@C60 的溶液态 13C NMR 谱显示出双峰结构,这是由于 3He 核和封闭碳表面的 13C 核之间在 340K 下发生了 77.5 ± 0.2 mHz 的 J 耦合。J 耦合的幅度随着温度的升高而增加。量子化学计算成功地预测了耦合的大致幅度。这一观察表明,如果平移运动受到限制,则分子或原子种类的相互接近足以诱导有限标量核自旋-自旋耦合。这种现象可能适用于表面相互作用的研究和机械结合的物种。
更新日期:2020-09-18
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