Configuration and energy landscape of the benzonitrile anion

Nikita Kirnosov, Ludwik Adamowicz

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

Quantum chemical calculations are employed to study the configurational isomers of the anion formed by benzene substituted with a cyano group. It is found that an excess electron can form dipole-bound (DB) states with benzonitrile and phenyl-isocyanide isomers. It can also attach to the cyano group, if this group is separated from the benzene ring by some distance, forming a covalent CN anion. There are four positions at peripherals of the benzene ring where this anion can localize and form stable complexes with the benzene radical. In these complexes CN is connected to the benzene radical via non-covalent interactions.

Original languageEnglish (US)
Pages (from-to)32-38
Number of pages7
JournalChemical Physics Letters
Volume676
DOIs
StatePublished - May 16 2017

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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