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. Author manuscript; available in PMC: 2020 Apr 11.
Published in final edited form as: J Phys Chem A. 2019 Apr 2;123(14):3098–3108. doi: 10.1021/acs.jpca.9b00906

Figure 1.

Figure 1

TD-ωb97xd-PCM/6-31G(3df,p) calculated vertical absorption spectrum of (a) deoxyguanosine radical cation (dGuo•+) (yellow color) and 40 nm red-shifted (red color). (b) deoxyguanosine radical (dGuo(N1-H)•) (yellow color) and 50 nm red-shifted (red color) and (c) 1-methylgaunosine radical (1-met-Guo(N2-H)•) (yellow color) and 70 nm red-shifted (red color). The experimental data points (blue color) in Figures 1(a) and 1(b) were taken from Figure 1 of reference 14, the pulse radiolysis of one-electron oxidized deoxyguanosine monitored at 10 μs after pulse radiolysis. The experimental data points (blue color) in Figure 1(c) were taken from Figure 3 of reference 14, the pulse radiolysis of one-electron oxidized 1-methylguanosine monitored at 100 μs after pulse radiolysis. The simulated spectra of 20 lowest transitions in 1(a), 1(b) and 1(c) were convoluted using a Gaussian function with a half width at half maximum of 30 nm, 25 nm and 35 nm, respectively.