【摘要】 以高压汞灯为光源,测定了15种蒽醌化合物(ATQs)的光解速率常数(k),讨论了取代基位置、数目及种类对ATQs光解速率的影响.另外,选取9种氨基蒽醌,应用偏最小二乘(PLS)算法,建立了关于k的定量结构-性质关系(QSPR)模型.根据该模型,决定k值大小的主要因素包括:分子生成热、H原子所带最大正电荷、C原子所带最大负电荷,以及分子最低未占据轨道与最高占据轨道能量差.更多还原

【Abstract】 Photolysis rate constants(k)of 15 anthraquinones(ATQs)irradiated by high-pressure mercury lamp were determined and the effects of the position,number and species of substituted group on reaction rate constants were discussed.In order to study the effect of structure properties on reaction rate constants,9 aminoanthraquinones were selected to establish the quantitative structure-property relationship(QSPR),using partial least square(PLS)algorithm and quantum chemical descriptors.It can be concluded that the factors affecting lgk of ATQs were the heat of formation,the most positive net atomic charges on a hydrogen atom,the largest negative atomic charge on a carbon atom,and the energy gap between the lowest unoccupied molecular orbital and the highest occupied molecular orbital.更多还原