Electronic Structure Analysis and Electron Detachment Energies of Polynitrogen Pentagonal Aromatic Anions

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• 作者：Junia Melin ; Manoj K. Mishra ; J. V. Ortiz
• 刊名：Journal of Physical Chemistry A
• 出版年：2006
• 出版时间：November 9, 2006
• 年：2006
• 卷：110
• 期：44
• 页码：12231 - 12235
• 全文大小：318K
• 年卷期：v.110,no.44(November 9, 2006)
• ISSN：1520-5215

文摘

Various decouplings of the electron propagator have been employed to provide theoretical comparison toexperimental electron detachment energies for the pyrrolide, imidazolide, and pyrazolide anions. Predictionsfor isoelectronic anions in which CH groups are replaced by N atoms also are reported. The ab initio electronpropagator results agree closely with experimental values, and the associated Dyson orbitals provide a detailedcatalog of bonding changes as the number and positions of N atoms vary within the set of pentagonal aromaticanions.