摘要
建立了计算多环芳烃水中溶解度的数学表达式,用量子化学方法计算了7个多环芳烃的水中溶解度,计算结果与实验测定结果相符合.多环芳烃处于水体内体系状态能量愈高,其溶解度愈小,多环芳烃中的碳氢基团越多,溶解度越小.此时体系中的溶质呈单分子态,而不是聚集态.
A mathematic equation is erected for calculating the solubility of polycyclic aromatic hydrocarbons.The solubility of seven PAHs was got with the method of quantum chemical calculation.The calculated solubility was accorded with the tested ones.The higher the state energy is for the system when polycyclic aromatic hydrocarbon is in water body,the smaller the solubility is.The more there are groups of H-C in the polycyclic aromatic hydrocarbon the smaller the solubility.The solute is in single molecular state,not in congregate state in our calculating procedure.
出处
《分子科学学报》
CAS
CSCD
2004年第2期1-4,共4页
Journal of Molecular Science
基金
教育部重点基金资助项目(1997-021)
