Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (8): 729-733.     Next Articles

Original Articles

固体酪氨酸^1^3C核磁屏蔽张量的实验与理论研究

郑广;胡建治;张晓东;沈联芳;叶朝辉   

  1. 中国科学院武汉物理研究所;中国科学院波谱与原子分子国家重点实验室
  • 发布日期:1997-08-15

Experimental and theoretical studies of the ^1^3C chemical shift tensors of solid-state L-tyrosine

ZHENG AN;HU JIANZHI;ZHANG XIAODONG;SHEN LIANFANG;YE CHAOHUI   

  • Published:1997-08-15

The principal values of ^1^3C chemical shift tensors in powdered L-tyrosine were measured by a newly developed Triple-echo two-dimensional magic angle turning (MAT) experiment. Theoretical results obtained by using the gauge invariant atomic orbitals (GIAO) ab initio method are basically in agreement with the observed values. It is shown that in complex system like L-tyrosine, using a locally dense basis set with a large number of atomic basis functions for the carbon atom of interest and smaller sets of atomic functions for the other atoms can not only save the disk capacity and computing time but also produce satisfactory results.

Key words: TYROSINE, CHEMICAL SHIFT, AB INITIO CALCULATION

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