基于元素和化学键的快速计算分子体积和表面积的方法

A new method based on elements and chemical bonds for fast calculation of molecular volume and surface

为了快速准确的计算分子的体积和表面积参数,将构成分子的元素和化学键作为贡献单元,基于分子的体积和表面积由相应的元素和化学键的体积和表面积加和得到的思想,提出了估算化合物分子体积和表面积的元素和化学键贡献法。元素视作球体,其体积和表面积由van der Waals半径计算得到,在1412种有机物分子体积和表面积数据的基础上,回归得到化学键对分子体积和表面积的贡献值。结果表明,元素和化学键贡献法计算的分子体积和表面积的平均相对误差分别为2.02%、2.84%,不同化合物类型的平均相对误差均小于5%。与其它分子体积和表面积方法相比较,本方法更简单、快速、准确,应用范围更广。

In order to calculate molecular volume and surface rapidly and accurately, a new method was proposed. Elements and chemical bonds of the molecule were considered contribution unit, the volume and surface of the molecule was obtained by summing the volume and surface of the corresponding elements and chemical bonds. The elements was treated as sphere, its volume and surface was calculated by the van der Waals radii. On the basis of 1412 kinds of credible data, the contributions chemical bonds to the molecular volume and surface were obtained by regression. The result shows that the average relative error of molecular volume and surface are 2.02 %, 2.84 %. The average relative error for different types of compounds are less than 5 %. Compared with the other methods for calculating molecular volume and surface, the new method based on elements and chemical bonds is simpler, faster, accurater and the range of application is larger.