二甲基甲酰胺—苯，二甲基甲酰胺—甲苯分子间相互作用的研究

Studies on intermolecular interaction of N, N-dimethylformamide with Aromatics

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。

The intermolecular intetaction potential energy curves of DMF and benzene, DMF and toluene are calculated by means of smei-empirical SCF MO method-CNDO/2 and supermolecule approximation. The interiorrotation barrier of the bond between nitrogen atom and carbonyl carbon atom of DMF molecuie is also calculated. The calculated results are in accord with Hatton's famous experimental facts, that is : (1) In aromatic solvent, the NMR chemical shifts of the methyl protons of DMF move to the high field and (2) the α-methyl resonance shifts are more obvious than that of the β.