CAJ | 학술논문

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。
위료쾌속준학적계산분자적체적화표면적삼수，장구성분자적원소화화학건작위공헌단원，기우분자적체적화표면적유상응적원소화화학건적체적화표면적가화득도적사상，제출료고산화합물분자체적화표면적적원소화화학건공헌법。원소시작구체，기체적화표면적유van der Waals반경계산득도，재1412충유궤물분자체적화표면적수거적기출상，회귀득도화학건대분자체적화표면적적공헌치。결과표명，원소화화학건공헌법계산적분자체적화표면적적평균상대오차분별위2.02%、2.84%，불동화합물류형적평균상대오차균소우5%。여기타분자체적화표면적방법상비교，본방법경간단、쾌속、준학，응용범위경엄。
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.