| 二维多量子MAS NMR的计算机模拟研究 |
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| 引用本文： | 李宝会,金庆华.二维多量子MAS NMR的计算机模拟研究[J].波谱学杂志,1997,14(2):127-134. |
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| 作者姓名： | 李宝会 金庆华 |
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| 作者单位： | 1. 南开大学物理系, 天津 300071;2. 南开大学化学系, 天津 300071;3. 南开大学吸附分离功能高分子材料国家重点实验室, 高分子化学研究所, 天津 300071 |
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| 摘 要： | 最近Frydman等人报道了联合MAS及多量子方法获取半整数四极核各向同性谱的新途径,本文以自旋3/2的四极核为例,采用步进式时序积分手续,数值计算了魔角样品旋转条件下的传播子,从而真实地模拟了非对易含时Hamiltonian情况下的密度矩阵演化;对Fryman等人采用的双脉冲序列实验应采取的最佳条件进行了详尽的理论分析;并对Na2C2O4样品的2D-MQ-MAS实验进行拟谱。
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| 关 键 词： | 半整数四极核 二维多量子NMR Na2C2O4 数值模拟 |
| 收稿时间： | 1996-10-21 |
COMPUTER SIMULATION OF THE 2D MULTIPLE-QUANTUM MAGIC-ANGLE SPINNING NMR |
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| Li Baohui, JinQinghua, Guo Zhenya, and Ding Datong.COMPUTER SIMULATION OF THE 2D MULTIPLE-QUANTUM MAGIC-ANGLE SPINNING NMR[J].Chinese Journal of Magnetic Resonance,1997,14(2):127-134. |
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| Authors: | Li Baohui JinQinghua Guo Zhenya and Ding Datong |
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| Institution: | 1. Department of Physics, Nankai University, Tianjin 300071;2. Department of Chemistry, Nankai University, Tianjin 300071;3. The State Key Laboratory of Functional Polymer Materials for Adsorption and Separation, Institute of Polymer Chemistry, Nankai UUniversity, Tianjin 300071 |
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| Abstract: | Very recently, Frydman et al. have shown that the combined use of MAS and two - dimensionalmultiple - quantum (MQ) spectroscopy can refocus the second - order anisotropic effects of half - in-teger quadrupoles. The present paper discusses theoretical aspect of this novel 2D MQ MAS methodthrough evaluating the propagation of density matrices evolving under the effects of noncommutingtime - dependent Hamiltonians. The influence of radiofrequency pulse excitation and conversion on theintensities in the spectra is analyzed and the conditions that maximize the MQ MAS signal for a spin- 3/2 are obtained. Numerical simulation of the 2D experimental spectrum of 23Na of Na2C2O4 showsthat the quadrupolar coupling parameters and the isotropic chemical shift can be determined. |
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| Keywords: | Half- integer quadrupolar nuclei Two-dimensional multiple-quantum NMR Na_2 C_2 O_4 Numerical simulation |
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