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- 01/08/2006
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No full text以量子化学PM3算法计算得到的12个量子化学参数作为分子结构描述符,运用偏最小二乘分析,首次建立23种PCDD/F水溶解度(logSw)的定量结构-性质关系模型。PCDD/F的Sw随着其分子量的增大而减少;随着其分子最低未占据轨道能(Eluno)的增大而增大,推测PCDD/F分子与水分子之间存在着电荷转移相互作用