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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~(17)O NMR化学位移的变化同时受到氧原子局部范德华相互作用能(E_(VDW-O))和局部偶极相互作用能(E_(dip-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~(33)S NMR化学位移和硫原子局部范德华相互作用能 E_(VDW-S)之间良好的线性关系.
In this paper, through the molecular mechanics calculation of cyclic phosphate and cyclic phosphite compounds, the change of ~ (17) O NMR chemical shift was observed and the interaction between local van der Waals interaction energy (E_ (VDW-O)) and Local dipole interaction energy (E_ (dip_o)) .In addition, in the above two compounds, the δ-compression effect of extra-annular oxygen atoms is extremely obvious, mainly due to the oxygen atom local van der Waals interaction energy The molecular dynamics of dialkylsulfones is the first linear relationship between the chemical shifts of ~ (33) S NMR and the VD_ (S) of the van der Waals interaction between sulfur atoms relationship.