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本文利用分子力学计算,将核磁共振中烷基取代基效应的Van der Waal模型扩展到磷酸三烷基酯、烷基膦破二烷基酯、二烷基膦酸烷基酯和三烷基氧化膦。在各类磷化合物中,δ~(31)P和E_(vdw·p)之间存在有良好线性关系。此外,还用分子力学计算方法和变温核磁共振谱方法探讨了一系列烷基膦酸O,O-1,3-亚丙酯和烷基膦酸O,O-1,4-亚丁酯的构型平衡。在气相和非极性溶剂中,前者以烷基处于平键的椅式构型存在,后者以烷基处于平键的扭船式构型存在。
In this paper, the molecular dynamics calculation is used to extend the Van der Waal model of alkyl substituent effects in NMR to the synthesis of alkyl phosphates, dialkyl phosphonium dialkyl esters, alkyl dialkyl phosphonates and trialkyl oxidases phosphine. Among various phosphorus compounds, there is a good linear relationship between δ ~ (31) P and E_ (vdw · p). In addition, a series of structures of O, O-1,3-propylene alkyl ethers and O, O-1,4-butylene sulfonates of alkylphosphonic acids were also investigated by molecular mechanics calculation and NMR methods. Balance In gas phase and non-polar solvents, the former exists in the chair-type configuration in which the alkyl group is in a flat bond, and the latter in the twisted-shell configuration in which the alkyl group is in a flat bond.