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. Author manuscript; available in PMC: 2014 Aug 1.
Published in final edited form as: Photochem Photobiol Sci. 2013 Aug;12(8):1328–1340. doi: 10.1039/c3pp25430e

Table 4.

Vertical lowest lying singlet excited state energies (ΔE) in eV and oscillator strength (f) of 8-oxoG-A base pair calculated using the TD-ωB97XD/6–31G* method (ε = 1)

graphic file with name nihms453795t2.jpg
State Transition ΔE (eV) f Configuration Naturea
S1 8-oxoG(π) → 8-oxoG(π*) 4.61 0.2128 ~48% LE
S2 8-oxoG(π) → 8-oxoG(π*) 5.44 0.0936 ~38% LE
S3 A(π) → A(π*) 5.47 0.2110 ~41% LE
S4 A(π) → A(π*) 5.57 0.2097 ~33% LE
S5 A(n) → A(π*) 5.66 0.0002 ~40% LE
S6 A, 8-oxoG(n) → 8-oxoG(π*) 6.04 0.0003 ~21%; delocalized on 8-oxoG and A LE
S7 8-oxoG(π) → A(π*) 6.16 0.0016 ~48% CT
S8 A(n) → A(π*) 6.19 0.0001 ~41% LE
S9 8-oxoG(π) → 8-oxoG(π*) 6.56 0.2895 ~38% LE
a

LE= local excitation; CT= charge transfer.