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|Title: ||Tautomeric Forms of Adenine: Vertical Ionization Energies and Dyson Orbitals|
|Authors: ||SINGH, RK|
|Keywords: ||valence electronic-structure|
isolated dna bases
|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|
|Appears in Collections:||Article|
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