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

SYSNO ASEP	0448643
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Cation-pi Interaction of Tl+ with [6]Helicene: Experimental and DFT Study
Author(s)	Makrlík, E. (CZ) Sýkora, D. (CZ) Böhm, S. (CZ) Vaňura, P. (CZ) Církva, Vladimír (UCHP-M)_{RID, ORCID, SAI} Storch, Jan (UCHP-M)_{RID, ORCID, SAI} Polášek, Miroslav (UFCH-W)_{RID, ORCID}
Source Title	Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860 Roč. 1100, NOV 15 (2015), s. 150-153
Number of pages	4 s.
Language	eng - English
Country	NL - Netherlands
Keywords	complexation ; [6]helicene ; thallium
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP207/10/1124 GA ČR - Czech Science Foundation (CSF)
Institutional support	UCHP-M - RVO:67985858 ; UFCH-W - RVO:61388955
UT WOS	000365361600019
EID SCOPUS	84938400080
DOI	10.1016/j.molstruc.2015.06.080
Annotation	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.
Workplace	Institute of Chemical Process Fundamentals
Contact	Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227
Year of Publishing	2016

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