Kundla E, Heinmaa I, Kooskora H, Lippmaa E
Institute of Chemical Physics and Biophysics, Akadeemia Tee 23, Tallinn, EE0026, Estonia.
J Magn Reson. 1997 Nov;129(1):53-66. doi: 10.1006/jmre.1997.1240.
An analytical approach based on the average Hamiltonian theory is proposed for efficient calculation of the MAS NMR spectra of a dipolar-coupled homonuclear spin-(1/2) pair. For this purpose a superoperator formalism is developed which allows one to describe the spectra over a broad span of sample spinning rates, including the exact rotational resonances. This formalism can also be applied to the description of 2D polarization exchange spectra, which in many cases turns out to be useful for measuring the coupling strength. The experimental MAS NMR and the 2D spectra of doubly 13C-labeled zinc acetate were found to be in good agreement with the calculated spectra. Copyright 1997 Academic Press. Copyright 1997Academic Press
提出了一种基于平均哈密顿量理论的分析方法，用于高效计算偶极耦合同核自旋 -（1/2）对的魔角旋转核磁共振（MAS NMR）谱。为此，开发了一种超算符形式体系，它能使人们在很宽的样品旋转速率范围内描述谱图，包括精确的旋转共振。这种形式体系也可应用于二维极化交换谱的描述，在许多情况下，这对于测量耦合强度是有用的。发现双13C标记的醋酸锌的实验MAS NMR谱和二维谱与计算谱吻合良好。版权所有1997年学术出版社。版权所有1997年学术出版社
