Electron propagator studies of vertical electron detachment energies and isomerism in purinic deoxyribonucleotides

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