Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions.
Various decouplings of the electron propagator have been employed to provide theoretical comparison to experimental electron detachment energies for the pyrrolide, imidazolide, and pyrazolide anions. Predictions for isoelectronic anions in which CH groups are replaced by N atoms also are reported. The ab initio electron propagator results agree closely with experimental values, and the associated Dyson orbitals provide a detailed catalog of bonding changes as the number and positions of N atoms vary within the set of pentagonal aromatic anions.
Melin
Junia
J
Department of Chemistry, Kansas State University, Manhattan, Kansas 66506-3701, USA.
Mishra
Manoj K
MK
Ortiz
J V
JV