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

Abstract

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

CLC Number:

O641

Cite this article

LU QIN;WANG GUOXIONG;ZANG YAN;ZENG CHENG. Correlation between acid strengths and quantum chemical parameters of some oxygen-containing acids[J]. Acta Chimica Sinica, 1989, 47(3): 284-287.

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