摘要
利用Chemoffice8.0中的MOPAC-AM1对卤代苯分子的量子化学参数进行计算,将其与辛醇/水分配系数进行关联,建立多元回归方程其相关性达到优级,能很好的预测此类分子的物质的相关物理化学性质.
Using the Chemoffice8.0 MOPAC-AM1, a calculation was made about the quantum chemical parameter of halogenated benzene molecule.Multivariate regression equation is established by the relevance of the parameter and octanol/watercoefficient distribution. The result is prime which can forcast the molecules' chemical and physical properties better.
出处
《海南师范大学学报(自然科学版)》
CAS
2012年第2期194-196,共3页
Journal of Hainan Normal University(Natural Science)
关键词
卤代苯
量子化学参数
回归方程
halogenated benzene
quantum chemical parameters
the regression quation