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DFT Study on the Complexation of Cs+ with Benzo-18-crown-6
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Petr Toman
Published/Copyright:
November 17, 2010
Abstract
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.
Published Online: 2010-11-17
Published in Print: 2011-1-1
© by Oldenbourg Wissenschaftsverlag, Pilsen, Germany
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Articles in the same Issue
- Relation between Quantum Thermodynamics and Classical Thermodynamics
- DFT Study on the Complexation of Cs+ with Benzo-18-crown-6
- Uniform and Pitting Corrosion Processes of Al, Al-6061, Al-Zn and Al-Cu Alloys Exposed to SCN- Solutions and the Effect of Some Inorganic Anions
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- Kinetics and Mechanism of Oxidation of Chloramphenicol — an Antibiotic Drug by Diperiodatocuprate(III) in Aqueous Alkaline Medium
- Kinetics and Mechanism of Oxidation of Gabapentin (Neurontin) Anion by Alkaline Diperiodatonickelate(IV) — A Free Radical Intervention
- Effect of CTAB Micelle on the Oxidation of L-Leucine by N-Bromophthalimide: a Kinetic Study
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