Details

Autor(en) / Beteiligte

• Vaňura, Petr
• Makrlík, Emanuel
• Sýkora, David
• Böhm, Stanislav

Titel

Interaction of the lithium cation with [2.2.2]paracyclophane: Experimental and theoretical study

Ist Teil von

• Journal of molecular structure, 2021-05, Vol.1232, p.130026, Article 130026

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• •Lithium-[2.2.2]paracyclophane complex has been proved using the ESI-MS method.•The structure of the complex was determined applying quantum chemical DFT calculation.•The interaction energy of the complex decreases with the atomic weight of the metal. By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent lithium cation (Li+) forms with [2.2.2]paracyclophane (C24H24) the cationic complex [Li(C24H24)]+. Further, applying quantum chemical DFT calculations, the most probable structure of the [Li(C24H24)]+ complex was derived. In the resulting complex with a symmetry very close to C3, the “central” cation Li+, fully located in the cavity of the parent [2.2.2]paracyclophane ligand, is coordinated to all three benzene rings of [2.2.2]paracyclophane via cation-π  interaction. Finally, the interaction energy, E(int), of the considered cation-π complex [Li(C24H24)]+ was found to be –324.7 kJ/mol, confirming the formation of this fascinating complex species as well. [Display omitted]