直链1-溴烷烃结构与密度关系的拓扑化学研究

Quantitative Study on the Relationship Between Density of Normal 1-Bromoalkane and Its Molecular Structure

根据分子拓扑学原理,用拓扑方法探讨了直链1-溴烷烃的密度与其分子结构之间的关系,提出一个结构基础明确的定量关系。应用这一定量关系,不仅能够合理表征直链1-溴烷烃结构与密度的关系,而且能够预测密度。结果表明,密度预测值都很接近实验值,平均误差0.053％。

An approach based on the molecular topology is used to study the relationship between density of normal 1 -bromoalkane and its molecular structure, and a quantitative relation is developed which can be used to characterize the structure -property relationship and to predict the densities of liquid normal 1 -brotnoalkanes at 293K. The results calculated show that the predicted values of densities are in good agreement with the experimental data, and the mean relative deviation is 0. 053%, the mean absolute deviation is 0.00058 (M,a.m-3. Not only can the quantitative relation predict the densities of normal 1 -bromoalkane but can help to discover the secret among the structure -property relationship of matter.