基于福井函数参量的气体介质绝缘强度的构效关系模型研究

Structure-activity relationship model of insulation strength of gas medium based on Fukui function parameters

气体介质绝缘强度与分子微观参数的关联研究,有利于提高SF6替代气体的研发效率。本文基于密度泛函理论,采用M06-2X泛函与def2系列基组,建立73种气体分子稳定结构,计算表征电子概率密度差的福井函数参数,分析其与绝缘强度的相关性,最终建立相应预测模型。结果表明:微观参数中亲电指数、局部简缩亲电指数最小值、局部简缩亲核指数最小值、分子体积、局部表面亲电指数极大值、局部表面亲核指数极小值与绝缘强度的相关性较强,预测模型在电子概率密度为0.00005 a.u.时,可决系数达到最大值为0.812,均方误差为0.094。

The research on the correlation between the insulation strength and microscopic parameter of gas medium is beneficial to improve the development efficiency of SF6 alternative gas.In this paper,based on density functional theory,the M06-2X functional and def2 series basis sets were used to establish the stable structures of 73 kinds of gas molecules.The Fukui function parameters that characterize the electron probability density difference were calculated,its correlation with insulation strength was analyzed,and the corresponding prediction model was established.The results show that the electrophilic index,local reduced electrophilic index minimum,local reduced nucleophilic index minimum,molecular volume,local surface electrophilic index maximum,local surface nucleophilic minimum have strong correlation with insulation strength.When the electron probability density in the prediction model is 0.00005 a.u.,the maximum determination coefficient is 0.812,and the mean square error is 0.094.