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Tautomeric Forms of Adenine: Vertical Ionization Energies and Dyson Orbitals

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Title Tautomeric Forms of Adenine: Vertical Ionization Energies and Dyson Orbitals
 
Creator SINGH, RK
ORTIZ, JV
MISHRA, MK
 
Subject valence electronic-structure
double-resonance spectroscopy
gas-phase tautomerism
nucleic-acid bases
isolated dna bases
ultraviolet photoelectron
ground-state
biological pyrimidines
detachment energies
uv photoelectron
vertical ionization energies
electron propagator decouplings
dyson orbital
electron binding energies
 
Description For the MP2/6-311++g(2df,p) optimized geometry of all the 14 adenine tautomers, the first three vertical ionization energies have been calculated using several electron propagator decouplings. The corresponding Dyson orbitals provide detailed insight into the role of structural variations in different adenine tautomers. Changes in the electron binding energies and the corresponding Dyson orbital amplitudes have been correlated with tautomeric proton shifts and changes in conjugation patterns. (C) 2009 . Int J Quantum Chem 110: 1901-1915, 2010
 
Publisher JOHN WILEY & SONS INC
 
Date 2011-08-16T16:00:55Z
2011-12-26T12:55:01Z
2011-12-27T05:43:32Z
2011-08-16T16:00:55Z
2011-12-26T12:55:01Z
2011-12-27T05:43:32Z
2010
 
Type Article
 
Identifier INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110(10), 1901-1915
0020-7608
http://dx.doi.org/10.1002/qua.22363
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9547
http://hdl.handle.net/10054/9547
 
Language en