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化学学报
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化学学报 ›› 1994, Vol. 52 ›› Issue (5): 434-440. 上一篇    下一篇

研究论文

^1^7O, ^3^3S NMR化学位移结构效应的分子力学研究

李耀和;李树森;袁承业;王国权;王德华   

  1. 中国科学院上海有机化学研究所.上海(200032)
  • 发布日期:1994-05-15

Molecular mechanics studies of the structure effect of the ^1^7O and ^3^3S NMR chemical shifts

Li Yaohe;Li Shusen;Yuan Chengye;Wang Guoquan;Wang Dehua   

  1. Shanghai Inst Organ Chem., CAS.Shanghai(200032)
  • Published:1994-05-15

PDF

414

被引次数

2

本文通过对环状磷酸酯和环状亚磷酸酯类化合物的分子力学计算,观察到^1^7ONMR化学位移的变化同时受到氧原子局部范德华相互综合利用(E~V~D~W~-~O)和局部偶极相互作用能(E~i~i~p-~O)的影响。此外,在上述两类化合物中,环外氧原子的δ-压缩效应极为明显,这主要是由于该氧原子局部范德华相互作用能起决定作用的缘故。同时,经对二烷基砜类化合物的分子力学计算,首次获得^3^3SNMR化学位移和硫原子局部范德华相互作用能E~V~D~W~-~S之间良好的线性关系。

关键词: 分子力学, 结构效应, 化学位移, NMR, 范德华力, 相互作用能, 氧原子, 分子力学计算, 亚磷酸酯类, 环状

Molecular mechanics studies of the steric energies of cyclic phosphates and phosphites reveal that the magnitude of the ^1^7O NMR chemical shift is not only determined by the local van der Waals interaction energy, but also influenced by the local dipole interaction energy. Furthermore, the δ-compression effect of the exocyclic oxygen plays an important role in this respect, as the result of the local van derr Waals interactions. As found by us the ^3^3S NMR chemical shift of dialkylsulfones is linearly correlated with the local van der Waals interaction energy, the regression analysis provides an excellant correlation coefficient.

Key words: MOLECULAR MECHANICS, STRUCTURAL EFFECT, CHEMICAL SHIFT, NMR, VAN DER WAALS' FORCES, OXYGEN ATOM, PHOSPHOROUS ACID ESTER

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