Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 124, Issue 44, Pages 9261-9271Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c07931
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Funding
- National Laboratory for Scientific Computing (LNCC/MCTI, Brazil) [189121]
- Coordenacaode Aperfeicoamento de Pessoal de Nivel Superior (CAPES)
- Alexander von Humboldt Foundation
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In this work, we report a systematic search of metastable C6Hn2+ (n = 1-6) dications from electron impact time-of-flight measurements of several benzene derivatives in combination with global minimum search based on the genetic algorithm. Our theoretical calculations reveal that the C6Hn2+ (n < 6) global minimum structures are completely different from that of the benzene dication, featuring linear carbon chains and/or cyclopropenylium moieties. Experimentally, the doubly charged species were investigated for a wide range of electron impact energies, from 20 to 2000 eV, for benzene and several monosubstituted compounds containing either electron-withdrawing or -donating groups. Furthermore, the C6Hn2+ production, evaluated from the yields of the dications with respect to that of the parent ion (or parent dication), was compared to those obtained from charge exchange in the doubty charged 2E spectra and electron impact experiments available in the literature. The yields of the long-lived benzene dications were contrasted to those analogues formed in chlorobenzene. Moreover, the formation of C6Hn2+ species is strongly dependent on the nature of substituent groups, with electron-withdrawing ones favoring the dication formation.
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