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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry