甲醛、丙酮与三聚甲醛及其衍生物相互作用的理论研究

A THEORITICAL STUDY ON THE INTERACTIONS OF FORMALDEHYDE AND ACETONE WITH TERPOLYMER OF FORMALDEHYDE AND ITS DERIVATIVES

分子间相互作用的研究对于解释物质的性质,化学反应机理等具有重要意义。在理论上主要的研究方法有:一、将相互作用能分解成静电能、短程斥力、极化能、诱导能和色散能,分别计算这些能量,然后给出总的作用能;二、将相互作用的两个分子作为单个超分子,相互作用能为超分子能量和两个孤立分子能量之差,原则上,ab initio+CI能够解决达一问题,但其应用因目前计算条件而受到限制。ab initio和CNDO等在计算作用能时须进行色散能校正。在实验上研究方法主要有分子束电共振谱(molecular beam electric resona-

We have studied the interaction of acetone and formaldehyde with terpolymer of formaldehyde and its methyl-,nitrile-and nitro-derivatives by MNDO and additive atom-atom potential method in three-hydrogen, two-hydrogen and one-hydrogen models. The results indicated that the supermolecules formed according to the three-hydrogen model are the stablest. It may affect the properties of matter.