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用16种脂肪胺类化合物HF/6-31G~(**),HF/6-311G~(**),DFT-B3LYP/6-31G~(**)和DFT-B3LYP/6-311G~(**)全优化计算结构参数:分子最高占用和最低空轨道能(E_(HOMO)和E_(LUMO)),分子次最高占用和次最低空轨道能(E_(NHOMO)和E_(NLUMO)),分子总能量(E_T),氢原子所带的最高正电荷(q_H~+),最负原子的静电荷(q~-),分子偶极矩(μ)和分子体积(V),对它们的脂水分配系数(lgK_(OW))分别进行定量构效关系(QSPR)研究。结果表明:脂肪胺的lgK_(OW)与分子最低空轨道能(E_(LUMO)),分子的总能量(E_T)和分子偶极距(μ)的相关性较好,成功地建立了lgK_(OW)的QSPR方程。特别是基于B3LYP/6-311G~(**)基组建立的方程具有更好的预测能力,并通过VIF值和t值对其稳健性进行了检验,结果良好。
Sixteen fatty amines HF / 6-31G **, HF / 6-311G **, DFT-B3LYP / 6-31G ** and DFT-B3LYP / 6-311G ~ (**) Full optimization of calculated structural parameters: highest occupied molecular and lowest empty orbital energies (E_ (HOMO) and E_ (LUMO)), second highest occupied molecular orbital energy (E_ (NHOMO) and E_ (NLUMO) ), The total energy of molecules (E_T), the highest positive charges (q_H ~ +) carried by hydrogen atoms, the electrostatic charges (q ~ -) of the most negative atoms, the molecular dipole moment (μ) and the molecular volume Their lipid-water partition coefficient (lgK_ (OW)) were quantitative QSR (QSPR) study. The results showed that the correlation between lgK_ (OW) and the lowest LUMO (molecular energy), the total energy (E_T) and the dipole moment (μ) OW) QSPR equation. In particular, the equations established based on the B3LYP / 6-311G ~ (**) basis set have better prediction ability, and the robustness of the equations is verified by VIF values and t values. The results are good.