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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4116

Title: Tautomeric forms of azolide anions: Vertical electron detachment energies and Dyson orbitals
Authors: MELIN, J
SINGH, RK
MISHRA, MK
ORTIZ, JV
Keywords: higher-order decouplings
chemistry
thermochemistry
heterocycles
resonances
propagator
clusters
azoles
n-5(+)
shape
Issue Date: 2007
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF PHYSICAL CHEMISTRY A, 111(50), 13069-13074
Abstract: Several decouplings of the electron propagator, including the relatively new P3+ approximation for the self-energy, have been used to calculate vertical electron detachment energies of tautomeric forms of closed-shell, pentagonal, aromatic anions in which ring carbons without bonds to hydrogens appear. This study extends previous work in which the most stable forms of anionic, five-member rings with one to five nitrogens were considered. Whereas the lowest electron detachment energies sometimes are assigned by Koopmans's theorem results to pi orbital vacancies, electron propagator calculations always obtain sigma orbital vacancies for the ground states of the doublet radicals. Higher electron detachment energies that correspond to excited doublets with pi vacancies also are presented. The predicted transition energies are in good agreement with low-intensity peaks in recent anion photoelectron spectra that have been assigned to less stable, tautomeric forms of these anions.
URI: http://dx.doi.org/10.1021/jp075496m
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4116
http://hdl.handle.net/10054/4116
ISSN: 1089-5639
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