Cation-pi Interaction of Tl+ with [6]Helicene: Experimental and DFT Study

0448643 - ÚCHP 2016 RIV NL eng J - Journal Article
Makrlík, E. - Sýkora, D. - Böhm, S. - Vaňura, P. - Církva, Vladimír - Storch, Jan - Polášek, Miroslav
Cation-pi Interaction of Tl+ with [6]Helicene: Experimental and DFT Study.
Journal of Molecular Structure. Roč. 1100, NOV 15 (2015), s. 150-153. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA ČR GAP207/10/1124
Institutional support: RVO:67985858 ; RVO:61388955
Keywords : complexation * [6]helicene * thallium
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.780, year: 2015

By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the univalent thallium cation forms with [6]helicene (C26H16) the cationic complex species [Tl(C26H16)]+ in the gas phase. Further, applying quantum mechanical DFT calculations, the most probable structure of the [Tl(C26H16)]+ complex was derived. In the resulting complex, the central cation Tl+ is bound by six bonds to six carbon atoms from the two terminal benzene rings of the parent [6]helicene ligand via cation-pi interaction. Finally, the interaction energy, E(int), of the considered cation-pi complex [Tl(C26H16)]+ was found to be -144.8 kJ/mol, confirming the formation of this cationic complex species as well.
Permanent Link: http://hdl.handle.net/11104/0253990