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Volumn 134, Issue 1-3 SPEC. ISS., 2007, Pages 58-63

Chemical equilibrium of formaldehyde and methanediol in hot water: Free-energy analysis of the solvent effect

Author keywords

Energy representation; Equilibrium; Formaldehyde; Free energy; Hydration reaction; Methanediol

Indexed keywords

COMPUTATION THEORY; FREE ENERGY; METHANE; SOLVENTS; THERMODYNAMICS; WATER;

EID: 33947581071     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2006.12.002     Document Type: Article
Times cited : (33)

References (29)
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    • Since the forward reaction of Eq. (3) is called "hydration", we avoid the phrase "hydration" to denote the effect of intermolecular interaction between the solute and the solvent water. Instead, we use the phrase "solvation" to refer to the intermolecular interaction effects.
  • 7
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    • Kroschwitz J.I., and Howe-Grant M. (Eds), John Wiley and Sons, New York
    • In: Kroschwitz J.I., and Howe-Grant M. (Eds). Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed. (1991-1998), John Wiley and Sons, New York
    • (1991) Kirk-Othmer Encyclopedia of Chemical Technology. 4th ed.
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    • 0037158526 scopus 로고    scopus 로고
    • N. Matubayasi, M. Nakahara, J. Chem. Phys. 117 (2002) 3605, 118 (2003) 2446.
  • 22
    • 33947579173 scopus 로고    scopus 로고
    • When some of the reactive species are at finite concentration and are not coincident with the solvent species, K given by Eq. (6) is a function also of the solute concentration. In this case, although Eq. (6) is a valid expression, K depends on the solute concentration and cannot serve as an "equilibrium constant." When one of the reactive species is the solvent itself and is present in excess, its concentration (density) does not change in the course of reaction and the concentration value in Eq. (6) is simply equal to the input density. Eq. (6) is thus assured to be valid as an expression for the equilibrium constant when one of the reactive species is the solvent and the others are at infinite dilution.
  • 23
    • 33947606378 scopus 로고    scopus 로고
    • Gaussian 03, Revision C.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004.
  • 27
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    • 2 in the PCM calculation was 2 kcal/mol, and the arguments in Results and Discussion are not affected.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.