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Electron propagator studies of vertical electron detachment energies and isomerism in purinic deoxyribonucleotides
Author(s) -
Zakjevskii V. V.,
Dolgounitcheva O.,
Zakrzewski V. G.,
Ortiz J. V.
Publication year - 2007
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.21330
Subject(s) - chemistry , propagator , degenerate energy levels , electron , molecular orbital , ionization , ionization energy , atomic physics , computational chemistry , molecule , ion , physics , quantum mechanics , organic chemistry
Electron propagator calculations in the Partial Third Order Approximation were performed on major and minor conformational isomers of 2′‐deoxyriboadenosine 5′‐monophosphate (dAMP − ) and 2′‐deoxyriboguanosine 5′‐monophosphate (dGMP − ). Resulting vertical electron detachment energies (VEDEs) correspond extremely well with the experimental values available from the literature. The first VEDE in dGMP − is caused by electron detachment from the guanine moiety and is well separated from the rest of the spectrum. The offset of the ionization band in the case of dAMP − is caused by two, almost degenerate detachments, one from the phosphate group and another from the adenine π 1 molecular orbital. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007