摘要
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 2 3种PC DD 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小 ;随着其分子最低未占据轨道能 (Elumo)的增大而增大 ,推测PCDD
Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian,by the use of partial least squares(PLS)analysis,a quantitative structure property relationship model for water solubility of 23 PCDD/Fs was developed.Increase of bulkness of PCDD/Fs molecules leads to the decrease of water solubility.Increase of the lowest energy of unoccupied molecular orbital( E lumo )of the molecules leads to the increase of water solubility.It is suggested that charge transfer interactions between PCDD/F molecules and water molecules may be exisled.
出处
《环境科学学报》
CAS
CSCD
北大核心
2001年第3期286-290,共5页
Acta Scientiae Circumstantiae
基金
高等学校优秀青年教师教学和科研奖励基金!资助项目
淡水生态与生物技术国家重点实验室资助!研究项目
