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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

 
Title
Computational Study on Protolytic Dissociation of HCl and HF in Aqueous Solution
Author
Chang Kon Kim, Byung Ho Park, Chang Kook Sohn, Yu Hee Yu, Chan Kyung Kim*
Keywords
Dissociation of hydrochloric acid, Dissociation of hydrofluoric acid, CPCM method, Cavity models, Thermodynamic cycle
Abstract
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.
Page
1029 - 1035
Full Text
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