Počet záznamů: 1

DFT study on the complexation of Cs+ with benzo-18-crown-6

  1. 1.
    0352036 - UMCH-V 2011 RIV DE eng J - Článek v odborném periodiku
    Toman, Petr - Makrlík, E. - Vaňura, P. - Kašička, Václav
    DFT study on the complexation of Cs+ with benzo-18-crown-6.
    Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics. Roč. 225, č. 1 (2011), s. 15-20 ISSN 0942-9352
    Grant CEP: GA ČR(CZ) GAP205/10/2280
    Výzkumný záměr: CEZ:AV0Z40500505; CEZ:AV0Z40550506
    Klíčová slova: complexation * cesium * benzo-18-crown-6
    Kód oboru RIV: CD - Makromolekulární chemie
    Impakt faktor: 1.568, rok: 2011

    By using quantum mechanical DFT calculations, the most probable structures of free benzo-18-crown-6 ligand (abbrev. L) and the cationic complex species CsL+ and CsL2+ were derived. In the CsL+ and CsL2+ complexes, the “central” cation Cs+ is bound by strong bond interactions to the corresponding ethereal oxygen atoms of the parent crown ligand L. The interaction energies of the CsL+ and CsL2+ complex species were found to be -272.5 and -385.0kJ/mol, respectively, confirming the formations of the considered complexes.
    Trvalý link: http://hdl.handle.net/11104/0191642