摘要
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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2006年第5期897-900,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20373033)
国家'九七三'计划项目(批准号:2004719902)资助