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DFT study on the complexation of Cs+ with benzo-18-crown-6
- 1.0352036 - ÚMCH 2011 RIV DE eng J - Journal Article
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
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z40550506
Keywords : complexation * cesium * benzo-18-crown-6
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 1.568, year: 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.
Permanent Link: http://hdl.handle.net/11104/0191642
Number of the records: 1