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学科主题: 元素有机化学
题名: 有机磷化合物的研究 72.含磷非对映异构体31P NMR结构效应的分子力学研究
其他题名: STUDIES ON ORGANOPHOSPHORUS COMPOUNDS .72. A MOLECULAR MECHANICS STUDY OF THE STRUCTURE EFFECT OF PHOSPHORUS-BASED DIASTEREOISOMERS ON THE P-31 NMR CHEMICAL-SHIFT
作者: 李树森 ; 王国权 ; 李耀和 ; 李英 ; 袁承业
通讯作者: 袁承业
刊名: 化学学报
发表日期: 1993
卷: 51, 期:12, 页:1195-1202
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所
英文摘要: The structural influence of two series of phosphorus-based diastereoisomers on the P-31 NMR chemical shift is evaluated by molecular mechanics calculation. The results reveal;that the intramolecular local Van der Waals interaction energy of phosphorus atom (E(VDW-P)) calculated by MM2(85) program is the predominating factor governing the magnitude of the chemical shift of the phosphorus nucleus. The isomer, which has relative large E(VDW-P) value will show downfield P-31 NMR chemical shift or vice versa. This empirical approach provides the experimental basis of a new and facile method for the elucidation of the absolute configuration of diastereoisomers with any asymmetric center. It has, therefore, significant theoretical importance and potential practical value.
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/10898
Appears in Collections:上海有机化学研究所_期刊论文

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Recommended Citation:
李树森,王国权,李耀和,等. 有机磷化合物的研究 72.含磷非对映异构体31P NMR结构效应的分子力学研究[J]. 化学学报,1993,51(12):1195-1202.
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