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本文以半经验ＣＮＤＯ／２法为基础，采用超分子近似，计算了二甲基甲酰胺──苯、二甲基甲酰胺──甲苯分子间相互作用位能曲线，并计算了二甲基甲酰胺中氮原子与羰基碳原子间化学键内旋转位垒，结果阐明了Ｈａｔｔｏｎ著名的实验事实；（１）二甲基甲酰胺的甲基上质子的核磁共振谱线随苯的加入而移向高场，（２）随着苯的加入ａ－甲基上质子的化学位移移向高场的幅度比β－甲基上质子的化学位移移向高场的幅度大。
In this paper, based on the semi-empirical CNDO / 2 method, using the supramolecular approximation, the potential energy curves of dimethylformamide-benzene, dimethylformamide-toluene molecules were calculated, Amide nitrogen atom and carbonyl carbon atoms within the chemical bond within the rotation barrier, the results illustrate the well-known experimental Hatton facts; (1) dimethyl formamide methyl proton nuclear magnetic resonance line with benzene to move to high Field, (2) with the addition of benzene, the shift of the chemical shifts of the a-methyl protons toward the high field is larger than the chemical shifts of the β-methyl protons toward the high field.