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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9547

Title: Tautomeric Forms of Adenine: Vertical Ionization Energies and Dyson Orbitals
Authors: SINGH, RK
ORTIZ, JV
MISHRA, MK
Keywords: 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
Issue Date: 2010
Publisher: JOHN WILEY & SONS INC
Citation: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110(10), 1901-1915
Abstract: 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
URI: http://dx.doi.org/10.1002/qua.22363
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9547
http://hdl.handle.net/10054/9547
ISSN: 0020-7608
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