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采用密度泛函理论(DFT)的B3LYP/6-311G+(d,p)方法,对芳基咪唑啉类化合物的几何构型进行全优化,将一系列量子化学参数用于结构与胰岛素分泌生物活性的定量研究中。利用SPSS16.0软件进行相关性分析,结果表明,分子的偶极矩,分子的总能量,碳原子C(2)、C(3)、C(9)上的Mulliken电荷,以及N1-C2、C2-C3的键长均对其生物活性Log(Ins)有明显影响。本文最终选取2个最为相关的量子化学参数,偶极矩μ和C(3)原子上Mulliken电荷Q_3,建立了满意的QSAR模型(Log(Ins)=0.894+0.067μ+0.297 Q_3,N=12,R~2=0.856)。
The geometrical configurations of arylimidazoline compounds were fully optimized using the B3LYP / 6-311G + (d, p) method of density functional theory (DFT), and a series of quantum chemical parameters were used for structural and insulin secretion bioactivity Quantitative research. The results of correlation analysis using SPSS16.0 software showed that the molecular dipole moment, the total energy of the molecule, the Mulliken charge on C (2), C (3), C (9) and N1- The bond lengths of C2-C3 all have a significant effect on their bioactivity Log (Ins). The QSAR model (Log (Ins) = 0.894 + 0.067μ + 0.297 Q_3, N = 12) was established by choosing the two most relevant quantum chemical parameters, the dipole moment μ and the Mulliken charge Q_3 on C (3) , R ~ 2 = 0.856).