根据晶体结构资料，计算了59个邻位取代苯酚中分子内氢键的几何．在STO－3G水平上计算了一些分子中原子部分电荷．结果表明，酚基氧与苯环上碳之间的键长，酚基上氢原子的部分电荷，酚基所在位置处的苯环环内角与取代苯酚的酸常数pKa均有近似线性关系，当邻位上存在硝基或羰基时，内氢键由于共振而得到显著的增强，据此可说明这一类酚的显著酸性 According to the crystal structure data, the intramolecular hydrogen bonding geometry of 59 vicinal substituted phenols was calculated. Calculated at the STO-3G level some of the atoms in the molecule charge. The results showed that the bond length between the phenyloxy group and the benzene ring, the partial charge of the hydrogen atom on the phenol group, the internal angle of the benzene ring at the position of the phenol group, and the acid constant pKa of the substituted phenol were nearly linear. The presence of a nitro or carbonyl group in the ortho position results in a significant enhancement of the internal hydrogen bond due to resonance, which shows the remarkable acidity of this class of phenols