对甲氧基苯甲醛肟晶体结构、红外光谱及分子间相互作用的实验与理论研究

Experimental and Theoretical Studies on the Structures,IR Spectrum and Inter-molecular Interaction of p-Methoxybenzaldoxime

从实验和理论两个方面研究了Z型和E型对甲氧基苯甲醛肟晶体的熔点、结构、红外光谱和分子间相互作用.在E型和Z型晶体中,对甲氧基苯甲醛肟分子分别呈二聚体重复单元和双链Z igzag结构排列.研究结果表明,电荷分布变化引起的静电相互作用差别、形成氢键的方式和强度以及晶体中分子排列方式导致的范德华作用不同是造成Z型和E型对甲氧基苯甲醛肟固体熔点、红外光谱等物理性质差别的根本原因.

The melting point, crystal structure, IR spectrum and inter-molecular interaction of Z and E p-methoxybenzaidoxime were studied by experiment and ab initio method. There exists obvious difference in physical properties including melting point, crystal structure and IR spectrum between Z and E p-methoxybenzaldoxime. The double zigzag chain and the repeated unit, dimmer, were found in Z and E p-methoxybenzaldoxime crystal respectively. It is shown that the type of crystal, the intensity of H-bond and the distribution of charge are the essential factors resulting in the abnormality of the melting point and IR spectrum of p-methoxybenzaldoxime.