Besley Nicholas A, Noble Adam
School of Chemistry, University of Nottingham, University Park, Nottingham, UK.
J Chem Phys. 2008 Mar 14;128(10):101102. doi: 10.1063/1.2894538.
We present density functional theory calculations of the nuclear magnetic resonance spectroscopy of molecules encapsulated within single walled carbon nanotubes. Ring currents in the nanotube induce shifts in the chemical shift of the nuclei comprising the encapsulated molecule. These changes in the chemical shifts are shown to have characteristic dependence on the chirality of the surrounding nanotubes.
我们展示了对封装在单壁碳纳米管内的分子的核磁共振光谱的密度泛函理论计算。纳米管中的环流会引起构成被封装分子的原子核化学位移的变化。这些化学位移的变化表现出对周围纳米管手性的特征依赖性。
