Počet záznamů: 1

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

  1. 1.
    0353665 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Pašalič, H. - Aquino, A. J. A. - Tunega, D. - Haberhauer, G. - Gerzabek, M. H. - Georg, H. C. - Moraes, T. F. - Coutinho, K. - Canuto, S. - Lischka, Hans
    Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments.
    Journal of Computational Chemistry. Roč. 31, č. 10 (2010), s. 2046-2055 ISSN 0192-8651
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: hydrogen-bonded systems * complexation in solution * thermodynamic properties * explicit and implicit solvation models * molecular dynamics and Monte Carlo simulations
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 4.050, rok: 2010

    The 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.
    Trvalý link: http://hdl.handle.net/11104/0192842