Počet záznamů: 1
Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments
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SYSNO ASEP 0353665 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Termodynamic Stability of Hydrogen-Bonded Systems in Polar and Nonpolar Environments Tvůrce(i) 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)Celkový počet autorů 10 Zdroj.dok. Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 31, č. 10 (2010), s. 2046-2055Poč.str. 10 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova hydrogen-bonded systems ; complexation in solution ; thermodynamic properties ; explicit and implicit solvation models ; molecular dynamics and Monte Carlo simulations Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP LC512 GA MŠk - Ministerstvo školství, mládeže a tělovýchovy CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000279513700011 DOI 10.1002/jcc.21491 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2011
Počet záznamů: 1