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化学学报
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化学学报 ›› 1989, Vol. 47 ›› Issue (3): 284-287. 上一篇    下一篇

研究论文

某些含氧酸的酸强度与量化参数的相关性

陆勤;王国雄;臧焰;曾成   

  1. 南京大学配位化学研究所
  • 发布日期:1989-03-15

Correlation between acid strengths and quantum chemical parameters of some oxygen-containing acids

LU QIN;WANG GUOXIONG;ZANG YAN;ZENG CHENG   

  • Published:1989-03-15

PDF

436

被引次数

9

本文利用从头计算法, 采用STO-3G基集计算了某些含氧酸分子的电子结构, 它们的标准几何构型取自已知的实验数据. 将氢、氧原子上的总电荷密度以及氧原子上的亲电子超离域度与实验测得的酸性离解常数相联系, 应用多元回归法, 得到了较好的线性关系.

关键词: 量子化学, 酸度, 电子结构, 从头计算法, 离解平衡, 相关性, 几何异构, 含氧酸

The electronic structure of oxoacids such as H2O, H2O2, HNO3, HClO, HClO2, HClO3, HCO2H and CH3CO2H were calculated by ab initio method. The total change densities on these acids and their electrophilic delocalization characteristics were discussed in terms of their acid ionization constant A mechanism for their dissociation process was suggested.

Key words: QUANTUM CHEMISTRY, ACIDITY, ELECTRONIC STRUCTURE, AB INITIO CALCULATION, DISSOCIATION EQUILIBRIUM, CORRELATIONS, GEOMETRICAL ISOMERISM, OXY-ACID

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