Skip to main content
Kent Academic Repository

Production of Long-Lived Benzene Dications from Electron Impact in the 20-2000 eV Energy Range Combined with the Search for Global Minimum Structures

Wolff, Wania, Perlin, Amir, Oliveira, Ricardo R., Fantuzzi, Felipe, Coutinho, Lúcia H., Ribeiro, Fabio de A., Hilgers, Gerhard (2020) Production of Long-Lived Benzene Dications from Electron Impact in the 20-2000 eV Energy Range Combined with the Search for Global Minimum Structures. Journal of Physical Chemistry A, 124 (44). pp. 9261-9271. ISSN 1089-5639. (doi:10.1021/acs.jpca.0c07931) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:98557)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided. (Contact us about this Publication)
Official URL:
https://doi.org/10.1021/acs.jpca.0c07931

Abstract

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 doubly 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.

Item Type: Article
DOI/Identification number: 10.1021/acs.jpca.0c07931
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
National Council for Scientific and Technological Development (https://ror.org/03swz6y49)
Alexander von Humboldt Foundation (https://ror.org/012kf4317)
Depositing User: Felipe Fantuzzi
Date Deposited: 30 Nov 2022 22:20 UTC
Last Modified: 04 Mar 2024 15:48 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98557 (The current URI for this page, for reference purposes)

University of Kent Author Information

  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.