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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 3.

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

graphic file with name nihms453795t1.jpg
State Transition ΔE (eV) f Configuration Naturea
S1 8-oxoG(π) → 8-oxoG(π*) 4.79 0.1233 ~35% LE
S2 8-oxoG(π) → C(π*) 5.17 0.0348 ~40% CT
S3 C(π) → C(π*) 5.26 0.1153 ~38% LE
S4 8-oxoG(π) → 8-oxoG(π*) 5.78 0.3145 ~46% LE
S5 C(n) → C(π*) 5.81 0.0009 ~21% LE
S6 C, 8-oxoG(π) → C(π*) 5.91 0.1067 ~40%; delocalized on C and 8OG LE
S7 8-oxoG(n) → 8-oxoG(π*) 6.19 0.0001 ~19% LE
a

LE= local excitation; CT= charge transfer.