用量子化学MOPAC-AM1法计算21种多环芳烃(PAHs)的SEDs(steric and electronic descriptors)参数,然后用多元线性回归法建立预测多环芳烃的沸点(BP)和辛醇/水分配系数(logK_(ow))等的QSPR模型,预测BP的模型含3个变量[前线轨道能量差(E_(l...用量子化学MOPAC-AM1法计算21种多环芳烃(PAHs)的SEDs(steric and electronic descriptors)参数,然后用多元线性回归法建立预测多环芳烃的沸点(BP)和辛醇/水分配系数(logK_(ow))等的QSPR模型,预测BP的模型含3个变量[前线轨道能量差(E_(lumo)-E_(homo))、分子总电子能(EE)和分子总连接性(TCon)],预测logK_(ow)的模型含3个变量[偶极矩(D)、分子总能量(TE)和分子总连接性(TCon)]。所建2个模型的相关系数的平方(R^2)分别为0.997 6和0.9861,交叉验证系数(R_(LOO)~2)分别为0.9820和0.9575,说明模型均具有很好的预测能力和较强的稳健性,同时也证明SEDs参数适用于多环芳烃类化合物的QSPR研究。展开更多
Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G＊＊ level using density functional theory （DFT） method. Furthermore,the d...Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G＊＊ level using density functional theory （DFT） method. Furthermore,the dependent equations between the experimental data of boiling points （Tb） and theoretical parameters were proposed with SPSS12.0 for windows software,whose correlation coefficients R2 are 0.933 and 0.945. These dependent equations were validated by cross-validation method （q2 are 0.923 and 0.929,respectively）. VIF （variance inflation factors） and t-value methods were also used to verify the significance and self-correlationship of each variable. Results indicate that our dependent equation exhibits good prediction ability,and molecular polarizability （α） is the main factor affecting the Tb of oxygen- and sulfur-containing organic compounds. To our interest,obvious dependence could also be found among the oxygen- and sulfur-containing organic compounds＇ experimental data of boiling points （Tb） with R^2 of 0.857.展开更多
从分析醛、酮的分子结构入手,导出了醛、酮的沸点与其分子结构的关lgT=0.1324lg(W+2p+2n-2a-1.5ω)+2.3729式中 T 为一元脂肪族醛、酮的沸点(K);W 为 Wiener 径向指数;p=P-P′,P,P′分别为醛、酮及其同碳原子数的直链醛、酮的极性指数;n...从分析醛、酮的分子结构入手,导出了醛、酮的沸点与其分子结构的关lgT=0.1324lg(W+2p+2n-2a-1.5ω)+2.3729式中 T 为一元脂肪族醛、酮的沸点(K);W 为 Wiener 径向指数;p=P-P′,P,P′分别为醛、酮及其同碳原子数的直链醛、酮的极性指数;n 等于羰碳原子上的烷基数减1;a 等于 a 碳原子上的烷基数减1;ω为ω碳原子上的取代基数.展开更多
文摘用量子化学MOPAC-AM1法计算21种多环芳烃(PAHs)的SEDs(steric and electronic descriptors)参数,然后用多元线性回归法建立预测多环芳烃的沸点(BP)和辛醇/水分配系数(logK_(ow))等的QSPR模型,预测BP的模型含3个变量[前线轨道能量差(E_(lumo)-E_(homo))、分子总电子能(EE)和分子总连接性(TCon)],预测logK_(ow)的模型含3个变量[偶极矩(D)、分子总能量(TE)和分子总连接性(TCon)]。所建2个模型的相关系数的平方(R^2)分别为0.997 6和0.9861,交叉验证系数(R_(LOO)~2)分别为0.9820和0.9575,说明模型均具有很好的预测能力和较强的稳健性,同时也证明SEDs参数适用于多环芳烃类化合物的QSPR研究。
基金Supported by the State Science Foundation of China (No. 20737001)
文摘Structural and thermodynamic parameters of 56 oxygen-containing and 56 sulfur- containing organic compounds were computed at the B3LPY/6-311G＊＊ level using density functional theory （DFT） method. Furthermore,the dependent equations between the experimental data of boiling points （Tb） and theoretical parameters were proposed with SPSS12.0 for windows software,whose correlation coefficients R2 are 0.933 and 0.945. These dependent equations were validated by cross-validation method （q2 are 0.923 and 0.929,respectively）. VIF （variance inflation factors） and t-value methods were also used to verify the significance and self-correlationship of each variable. Results indicate that our dependent equation exhibits good prediction ability,and molecular polarizability （α） is the main factor affecting the Tb of oxygen- and sulfur-containing organic compounds. To our interest,obvious dependence could also be found among the oxygen- and sulfur-containing organic compounds＇ experimental data of boiling points （Tb） with R^2 of 0.857.
文摘从分析醛、酮的分子结构入手,导出了醛、酮的沸点与其分子结构的关lgT=0.1324lg(W+2p+2n-2a-1.5ω)+2.3729式中 T 为一元脂肪族醛、酮的沸点(K);W 为 Wiener 径向指数;p=P-P′,P,P′分别为醛、酮及其同碳原子数的直链醛、酮的极性指数;n 等于羰碳原子上的烷基数减1;a 等于 a 碳原子上的烷基数减1;ω为ω碳原子上的取代基数.
