~(13)C NMR Line Shapes in the Study of Dynamics of Perdeuterated Methyl Groups

Piotr Bernatowicz; Jozef Kowalewski; Danuta Kruk; Lawrence G.Werbelow

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~(13)C NMR Line Shapes in the Study of Dynamics of Perdeuterated Methyl Groups

机译：氘代甲基动力学研究中的〜（13）C NMR线形

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Subtle features of ~(13)C NMR spectra of perdeuterated methyl groupings are discussed in detail in this work.Standard time-dependent second-order perturbation theory (WBR or Wangsness-Bloch-Redfield theory),couched in a Liouville space formalism,provides the theoretical framework for this development.It is revealed that the ~(13)C line shape is dependent upon both the scalar coupling between magnetically equivalent deuterons and deuteron autocorrelated and cross-correlated quadrupolar spectral densities.As an experimental demonstration of the presented theory,iterative line shape analyses are applied to standard ~(13)C spectra and Carr-Purcell spin-echo spectra for the ~(13)C labeled perdeuterated methyl group in DL-alanine.An activation energy for methyl rotation is determined to be 21.9+-1.2 kJ/mol.

机译：本文详细讨论了氘代甲基的〜（13）C NMR谱图的细微特征。基于Liouville空间形式主义的标准时变二阶微扰理论（WBR或Wangsness-Bloch-Redfield理论）提供了揭示了〜（13）C线形既取决于磁当量氘核与氘核自相关和互相关四极谱密度之间的标量耦合。作为提出的理论的实验证明，对DL-丙氨酸中〜（13）C标记的氘代甲基的标准〜（13）C谱和Carr-Purcell自旋回波谱进行迭代线形分析。确定的甲基旋转活化能为21.9+ -1.2 kJ /摩尔。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第42期|共8页
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Piotr Bernatowicz; Jozef Kowalewski; Danuta Kruk; Lawrence G.Werbelow;
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1. ~(13)C NMR Line Shapes in the Study of Dynamics of Perdeuterated Methyl Groups [J] . Piotr Bernatowicz, Jozef Kowalewski, Danuta Kruk, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第42期

机译：氘代甲基动力学研究中的〜（13）C NMR线形
2. 1H and13C NMR study of perdeuterated pyrazoles [J] . María LuisaJimeno, NadineJagerovic, JoséElguero, Spectroscopy . 1997,第4期

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~(13)C NMR Line Shapes in the Study of Dynamics of Perdeuterated Methyl Groups

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