CAJ | 학술논문

采用 Gaussion View 软件用 Hartree-Fock 方法及 STO-3G 基组优化13种已知 pKa 实验值的单取代苯亚硒酸化合物，得到它们的 Mulliken 电荷和 NBO 电荷，以羟基上的 H1、O1原子及 Se 原子的 Mulliken、NBO电荷分别对 pKa 实验值做图，得到6个线性拟合方程，通过比较它们的相关性大小，R 的绝对值越大，相关性越好,选出拟合效果最好的线性回归方程。再选取13种未知 pKa 实验值的单取代和多取代苯亚硒酸化合物，算出各自的电荷，用该线性回归方程计算其 pKa 值。结果表明，用 O1原子的 Mulliken 电荷值与其实验 pKa 值的线性回归方程，来预测未知取代苯亚硒酸的 pKa 值具有良好的预测效果。
채용 Gaussion View 연건용 Hartree-Fock 방법급 STO-3G 기조우화13충이지 pKa 실험치적단취대분아서산화합물，득도타문적 Mulliken 전하화 NBO 전하，이간기상적 H1、O1원자급 Se 원자적 Mulliken、NBO전하분별대 pKa 실험치주도，득도6개선성의합방정，통과비교타문적상관성대소，R 적절대치월대，상관성월호,선출의합효과최호적선성회귀방정。재선취13충미지 pKa 실험치적단취대화다취대분아서산화합물，산출각자적전하，용해선성회귀방정계산기 pKa 치。결과표명，용 O1원자적 Mulliken 전하치여기실험 pKa 치적선성회귀방정，래예측미지취대분아서산적 pKa 치구유량호적예측효과。
The Gaussion View was used to optimize the 13 monosubstituted bezene seleninic acids with known exp.pKa values by using Hartree-Fock method and STO-3G× pop=(nbo),their Mulliken charge and NBO charge were obtained. Using Mulliken charge or NBO charge of H1 atoms,O1 atoms and Se atoms on the oxhydryl and pKa values, their relation diagrams were drawn, and 6 linear fitting equations were obtained. Through comparing their correlation levels (the greater the R value, the better the correlation), the best quantum chemical equation was determined. Then13 monosubstituted or polysubtituted bezene seleninic acids with unknown pKa values were chosen, and their charges were calculated, and the best equation was used to calculate their pKa values. The results show that this method can well predict the pKa of monosubstituted or polysubtituted bezene seleninic acids.