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Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments

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    SYSNO ASEP0353665
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleTermodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments
    Author(s) Pašalič, H. (AT)
    Aquino, A. J. A. (AT)
    Tunega, D. (AT)
    Haberhauer, G. (AT)
    Gerzabek, M. H. (AT)
    Georg, H. C. (BR)
    Moraes, T. F. (BR)
    Coutinho, K. (BR)
    Canuto, S. (BR)
    Lischka, Hans (UOCHB-X)
    Number of authors10
    Source TitleJournal of Computational Chemistry. - : Wiley - ISSN 0192-8651
    Roč. 31, č. 10 (2010), s. 2046-2055
    Number of pages10 s.
    Languageeng - English
    CountryUS - United States
    Keywordshydrogen-bonded systems ; complexation in solution ; thermodynamic properties ; explicit and implicit solvation models ; molecular dynamics and Monte Carlo simulations
    Subject RIVCF - Physical ; Theoretical Chemistry
    R&D ProjectsLC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UT WOS000279513700011
    DOI10.1002/jcc.21491
    AnnotationThe thermodynamic properties of a selected set of benchmark hydrogen-bonded systems was studied to obtain detailed information on solvent effects on the hydrogen-bonded interactions using water, chloroform, and n-heptane as representatives for a wide range in the dielectric constant. Solvent effects were investigated using both explicit and implicit solvation models. Combination of gas phase results with the results obtained from the different solvation models through an appropriate thermodynamic cycle allows estimation of complexation free energies, enthalpies, and the respective entropic contributions in solution. The cyclic acetic acid dimer is not stable in aqueous solution. In less polar solvents the double hydrogen bond structure of the acetic acid dimer remains stable. A similar trend as for the acetic acid dimer is also observed for the acetamide complex. The methanol complex was found to be thermodynamically unstable in gas phase as well as in any of the three solvents.
    WorkplaceInstitute of Organic Chemistry and Biochemistry
    Contactasep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434
    Year of Publishing2011
Number of the records: 1  

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