Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution

Bulletin of the Korean chemical society

Chang Kook Sohn¹  Chang Kon Kim¹  Chan Kyung Kim¹  Byung Ho Park¹  Yu Hee Yu¹ 

关键词: Dissociation of hydrochloric acid;    Dissociation of hydrofluoric acid;    CPCM method;    Cavity models;    Thermodynamic cycle;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The protolytic dissociation process of hydrochloric acid (HCl) and hydrofluoric acid (HF) is studied using the B3LYP and MP2 methods with the 6-311+G(d,p) basis set in the gas phase and in aqueous solution. To study the phenomena in detail, discrete and discrete/continuum models were applied by placing water molecules in various positions around the acid. The dissociation process was studied using the thermodynamic cycle involving the structures optimized both in the gas phase and in aqueous solution and was analyzed with two key energy factors, relaxation free energy (ΔGRex(g)) and solvation free energy (ΔGs). Based on the results, we could understand the dissociation mechanism and wish to propose the best way to study acid dissociation process using the CPCM methodology in aqueous solution.

【 授权许可】

Unknown