Skip to main content
. 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 4.

Figure 4

TD-ωb97xd-PCM/6–31G(3df,p) calculated vertical absorption spectrum of G(N2-H)•-C (yellow color) and 70 nm red-shifted (red color) are shown. Experimental spectra are as follows: Blue color- The experimental data points were taken from Figure 3 of reference 14, the pulse radiolysis of one-electron oxidized 1-methylguanosine at pH 7.3 and monitored at 100 μs after pulse radiolysis. Green color- The data points were taken from the UV-visible absorption spectra of 1-Methyl-G(N2–H)• recorded at 77 K in 7.5 M LiCl glass/D2O at pD ca. 8.5, see Figure 1 of reference 19. Black color- The data points were taken form Figure 5 of reference 22, the pulse radiolysis of one-electron oxidized oligonucleotide (sequence G1AA) monitored at 500 ns after pulse radiolysis. Pink color- The data points were taken from the UV-visible absorption spectra of one-electron oxidized d[TGCGCGCA]2 in glassy 7.5 M LiCl in H2O at pH 9 recorded at 180 K, see Figure 6 of reference 19. The simulated spectra of 20 lowest transitions were convoluted using a Gaussian function with a half width at half maximum of 35 nm. For clarity in presentation the experimental spectra in blue, green, black and pink are y-scaled by 2.5, 1.6, 17 and 4.5, respectively, while calculated spectra in yellow and red colors are y-shifted by 0.02.