| 多环芳烃水中溶解度的理论计算 |
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| 引用本文： | 赵宝中,韩天熙,郝向荣,李银艳,牛效迪,付强,曹秀芳.多环芳烃水中溶解度的理论计算[J].分子科学学报,2004,20(2):1-4. |
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| 作者姓名： | 赵宝中 韩天熙 郝向荣 李银艳 牛效迪 付强 曹秀芳 |
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| 作者单位： | 1. 东北师范大学化学学院,吉林,长春130024
2. 延边大学农学院,吉林,龙井,133400 |
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| 基金项目： | 教育部重点基金资助项目(1997-021) |
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| 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．
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| 关 键 词： | 多环芳烃 水中溶解度 理论计算 数学表达式 量子化学方法 碳氢基团 体系能量 |
| 文章编号： | 1000-9035(2004)02-0001-04 |
| 修稿时间： | 2003年5月26日 |
Theoretical calculation of the solubility for polycyclic aromatic hydrocarbons |
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| ZHAO Bao-zhong,HAN Tian-xi,HAO Xiang-rong,LI Yin-yan,NIU Xiao-di,FU Qiang,CAO Xiu-fang.Theoretical calculation of the solubility for polycyclic aromatic hydrocarbons[J].Journal of Molecular Science,2004,20(2):1-4. |
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| Authors: | ZHAO Bao-zhong HAN Tian-xi HAO Xiang-rong LI Yin-yan NIU Xiao-di FU Qiang CAO Xiu-fang |
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| Institution: | ZHAO Bao-zhong~1,HAN Tian-xi~2,HAO Xiang-rong~1,LI Yin-yan~1,NIU Xiao-di~1,FU Qiang~1,CAO Xiu-fang~1 |
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| Abstract: | 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. |
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| Keywords: | polycyclic aromatic hydrocarbon solubility mathematic equation system energy |
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