Melin, Junia ; Mishra, Manoj K. ; Ortiz, J. V. (2006) Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions Journal of Physical Chemistry A, 110 (44). pp. 12231-12235. ISSN 1089-5639
Full text not available from this repository.
Official URL: http://pubs.acs.org/doi/abs/10.1021/jp0632743
Related URL: http://dx.doi.org/10.1021/jp0632743
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 20284 |
| Deposited On: | 20 Nov 2010 14:44 |
| Last Modified: | 08 Jun 2011 04:31 |
Repository Staff Only: item control page
