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Tautomeric forms of adenine: Vertical ionization energies and Dyson orbitals
Author(s) -
Singh Raman K.,
Ortiz J. V.,
Mishra Manoj K.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22363
Subject(s) - tautomer , atomic orbital , propagator , chemistry , ionization , molecular orbital , ionization energy , proton , electron , computational chemistry , atomic physics , quantum , physics , molecule , quantum mechanics , stereochemistry , ion , organic chemistry
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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010