Journal
CHEMICAL PHYSICS LETTERS
Volume 777, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2021.138733
Keywords
Silver cation; Corannulene; Complex; ESI-MS; DFT calculation
Funding
- Czech Ministry of Education, Youth, and Sports, Project MSMT [20/2015]
- project eInfrastruktura CZ within the program Projects of Large Research, Development and Innovations Infrastructures [e-INFRA LM2018140]
- ELIXIR-CZ project, international ELIXIR infrastructure [LM2018131]
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Experimental evidence showed that the silver cation Ag+ forms a cationic complex [Ag(C20H10)(2)](+) with corannulene, and the most probable structure of the complex was derived using DFT calculations. The central cation Ag+ is positioned between two molecules of the corannulene ligand in the resulting complex, with an interaction energy, E(int), of -335.0 to -306.9 kJ/mol.
By using electrospray ionization mass spectrometry (ESI-MS), it was proven experimentally that the silver cation Ag+ forms with corannulene (C20H10) the cationic complex [Ag(C20H10)(2)](+). Further, applying quantum chemical DFT calculations, the most probable structures of the [Ag(C20H10)(2)](+) complex were derived. In the resulting complex the central cation Ag+, is located between two molecules of the corannulene ligand. Finally, the interaction energy, E(int), of the considered cation-pi complex [Ag(C20H10)(2)](+) was found to be -335.0 to -306.9 kJ/mol.
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