CAJ | 학술논문

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(EHOMO和ELUMO),分子次最高占用和次最低空轨道能(ENHOMO和ENLUMO),分子总能量(ET),氢原子所带的最高正电荷(qH+),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(lgKOW)分别进行定量构效关系(QSPR)研究.结果表明:脂肪胺的lgK与分子最低空轨道能(ELUMO),分子的总能量(ET)和分子偶极距(μ)的相关性较好,成功地建立了lgKOW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]能力,并通过VIF值和t值对其稳健性进行了检验,结果良好.
용16충지방알류화합물HF/6-31G**,HF/6-311G**,DFT-B3LYP/6-31G**화DFT-B3LYP/6.311G**전우화계산결구삼수:분자최고점용화최저공궤도능(EHOMO화ELUMO),분자차최고점용화차최저공궤도능(ENHOMO화ENLUMO),분자총능량(ET),경원자소대적최고정전하(qH+),최부원자적정전하(q-),분자우겁구(μ)화분자체적(V),대타문적지수분배계수(lgKOW)분별진행정량구효관계(QSPR)연구.결과표명:지방알적lgK여분자최저공궤도능(ELUMO),분자적총능량(ET)화분자우겁거(μ)적상관성교호,성공지건립료lgKOW적QSPR방정.특별시기우B3LYP/6-311G**기조건립적방정구유경호적[[예]능력,병통과VIF치화t치대기은건성진행료검험,결과량호.
The Hartree-Fock(HF) and DFT-B3LYP methods, with the basis sets 6-31G** and 6-311G**, were employed to calculate the molecular geometries and electronic structures of 16 aliphatic amine compounds. EHOMO, ELUMO, ENHOMO, ENLOMO, ET, QH, Q, μ and V were selected as structural descriptors. The experimental data of octanol-water partition coefficient (lgKow) along with the above nine structural parameters, was used to establish the quantitative structure-activity relationships (QSAR). The results indicate that there is a good multiple linear relationship between experimental value of lgKow and energy of the lowest unoccupied molecular orbital (ELUMO), the total energy of the molecular (ET) and dipole moments (μ). Especially, lgKow dependent equation calculated at the B3LYP/6-311G** level is more advantageous than others in view of their correlation and predictive abilities. This dependent equation was validated by variance inflation factors (VIF) and t-test methods.