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Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions

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Field Value
 
Title Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions
 
Creator MELIN, J
MISHRA, MK
ORTIZ, JV
 
Subject higher-order decouplings
chemistry
resonances
propagator
clusters
azoles
n-5(+)
shape
ions
 
Description 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.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T00:59:33Z
2011-12-26T12:47:28Z
2011-12-27T05:34:54Z
2011-07-14T00:59:33Z
2011-12-26T12:47:28Z
2011-12-27T05:34:54Z
2006
 
Type Article
 
Identifier JOURNAL OF PHYSICAL CHEMISTRY A, 110(44), 12231-12235
1089-5639
http://dx.doi.org/10.1021/jp0632743
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3816
http://hdl.handle.net/10054/3816
 
Language en