Theoretical calculation of DNMR spectra possessing signals with unequal half-height widths

Keming Zhan; Jianming Yuan; Xiaoma Jiang

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Theoretical calculation of DNMR spectra possessing signals with unequal half-height widths

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- Theoretical calculation of DNMR spectra possessing signals with unequal half-height widths
- Nuclear Techniques Vol. 13, Issue 2, (1990)
- 作者机构：
  
  中国科学院上海原子核研究所
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Received：10 May 1988，
  
  Published：01 February 1990
- 稿件说明：
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Keming Zhan, Jianming Yuan, Xiaoma Jiang. Theoretical calculation of DNMR spectra possessing signals with unequal half-height widths[J]. Nuclear techniques, 1990, 13(2): 98-100.
DOI：

Keming Zhan, Jianming Yuan, Xiaoma Jiang. Theoretical calculation of DNMR spectra possessing signals with unequal half-height widths[J]. Nuclear techniques, 1990, 13(2): 98-100. DOI：

摘要

为了计算具有不等半高宽度、非耦合双边交换体系的动态核磁共振（DNMR）谱，我们推导了相应的计算公式，并按此公式计算了N

N－二甲基乙酰胺的一系列DNMR谱。计算谱与不同温度下的实验谱很好地符合。

按照Arrhenius公式和Eyring公式，我们计算了该交换反应的一系列热力学函数：Arrhenius活化能

，活化熵

∆S

，活化焓

∆H

以及活化自由能

∆G

。

Abstract

In order to calculate the dynamic NMR (DNMR) spectra possessing signals with unequal half-height widths the corresponding equation has been derived. According to this equation we have calculated the DNMR spectra of N

N-dimethyl acetamide. The ealculated spectra were in good agreement with the experimental spectra measured at some specific temperatures.

From Arrhenius and Eyring equations we calculated the thermodynamic functions of this exchange reaction

i. e. Arrhenius activation energy

the entropy of activation ∆S

the enthalpy of activation ∆H

and the free energy of activation ∆G

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references

H Günter , NMR. spectroscopy an introduction , John Wiley & Sons , N. Y. , 1980 , p. 238 .

J. Sandström , Dynamic NMR spectroscopy , Acadsmic , London , 1982 , p. 14 .

M. T. Rogers , J. Phys. Chem. , 66 （ 1962 ）, 540 .

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