Acta Chimica Sinica ›› 1989, Vol. 47 ›› Issue (3): 284-287. Previous Articles     Next Articles

Original Articles

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

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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