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http://dx.doi.org/10.5012/bkcs.2014.35.4.1029

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

Kim, Chang Kon (Department of Chemistry, Inha University)
Park, Byung Ho (Department of Chemistry, Inha University)
Sohn, Chang Kook (Department of Chemistry Education, Chonnam National University)
Yu, Yu Hee (Department of Chemistry Education, Chonnam National University)
Kim, Chan Kyung (Department of Chemistry, Inha University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.4, 2014 , pp. 1029-1035 More about this Journal
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 (${\Delta}G_{Rex(g)}$) and solvation free energy (${\Delta}G_s$). 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.
Keywords
Dissociation of hydrochloric acid; Dissociation of hydrofluoric acid; CPCM method; Cavity models; Thermodynamic cycle;
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1 Ault, B. S.; Pimentel, G. C. J. Phys. Chem. 1973, 77, 57.   DOI
2 Cabaleiro-Lago, E. M.; Hermida-Ramon, J. M.; Rodriguez-Otero, J. J. Chem. Phys. 2002, 117, 3160.   DOI   ScienceOn
3 Milet, A.; Struniewicz, C.; Moszynski, R.; Wormer, P. E. S. J. Chem. Phys. 2001, 115, 349.   DOI   ScienceOn
4 Lee, C.; Sosa, C.; Planas, M.; Novoa, J. J. J. Chem. Phys. 1996, 104, 7081.   DOI   ScienceOn
5 Planas, M.; Lee, C.; Novoa, J. J. J. Phys. Chem. 1996, 100, 16495.   DOI   ScienceOn
6 Re, S.; Osamura, Y.; Suzuki, Y.; Schaefer, H. F., III. J. Chem. Phys. 1998, 109, 973.   DOI   ScienceOn
7 Smith, A.; Vincent, M. A.; Hillier, I. H. J. Phys. Chem. A 1999, 103, 1132.   DOI   ScienceOn
8 Barone, V.; Cossi, M.; Tomasi, J. J. Comput. Chem. 1998, 19, 404.   DOI
9 Chipot, C.; Gorb, L. G.; Rivail, J. L. J. Phys. Chem. 1994, 98, 1601.   DOI   ScienceOn
10 Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669.   DOI   ScienceOn
11 Takano, Y.; Houk, K. N. J. Chem. Theo. Comput. 2005, 1, 70.   DOI   ScienceOn
12 Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.   DOI   ScienceOn
13 Bondi, A. J. Phys. Chem. 1964, 68, 441.   DOI
14 Kim, C. K.; Park, B.-H.; Lee, H. W.; Kim, C. K. Bull. Korean Chem. Soc. 2011, 32, 1985.   DOI   ScienceOn
15 Kim, C. K.; Park, B.-H.; Lee, H. W.; Kim, C. K. Org. Biomol. Chem. 2013, 11, 1407.   DOI   ScienceOn
16 Ho, J.; Klamt, A.; Coote, M. L. J. Phys. Chem. A 2010, 114, 13442.   DOI   ScienceOn
17 Arstad, B.; Blom, R.; Swang, O. J. Phys. Chem. A 2007, 111, 1222.
18 Atkins, P.; Jones, L. In Chemical Principles, The Quest for Insight; W. H. Freeman and Company: New York, USA, 2005; p 376.
19 Tunon, I.; Silla, E.; Bertran, J. J. Phys. Chem. 1993, 97, 5547.   DOI   ScienceOn
20 Bacelo, D. E.; Binning, R. C., Jr.; Ishikawa, Y. J. Phys. Chem. A 1999, 103, 4631.   DOI   ScienceOn
21 Gaussian 03, Revision B.05, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Wallingford, CT, 2003.
22 Spoviero, E. M.; Newcomer, M. B.; Gascon, J. A.; Bastista, E. R.; Brudvig, G. W.; Batista, V. S. Photosynth. Res. 2009, 102, 455.   DOI