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Additional Supporting Information may be found in the online version of this article.

FilenameFormatSizeDescription
QUA_24074_sm_SuppFig1.tif1375KSupporting Information Figure 1. Superimposition of the transition state (color) and the product state at s = 0.8 (blue). The central proton moves to one of the phenol rings. This figure is created using VMD [VMD]. [VMD] Humphrey, W., Dalke, A. and Schulten, K., “VMD - Visual Molecular Dynamics, ” J. Molec. Graphics, 1996, vol. 14, pp. 33-38.
QUA_24074_sm_SuppFig2.tif4062KSupporting Information Figure 2. Comparison of electron transfer molecular orbitals: SONOs, the corresponding alpha orbitals, and beta orbitals. The beta orbitals are similar to SONOs.
QUA_24074_sm_SuppFig3.tif4324KSupporting Information Figure 3. Electron transfer orbitals: beta LUMO and LUMO+1 and the localized molecular orbitals at s = 0 (TS) and s = 0.8. At s = 0 (TS), the electron transfer orbitals are symmetrically delocalized over two phenol rings. In contrast, at s = 0.8, the electron transfer orbitals are already localized on one of the phenol rings. It is clearly seen that the shapes of the localized orbitals LMO1 and LMO2 remain unchanged along the IRC path.
QUA_24074_sm_SuppFig4.tif4015KSupporting Information Figure 4. Electron transfer orbitals: beta LUMO and LUMO+1 and the localized molecular orbitals for the DNA fragment CAG. Beta LUMOs are already localized on the G sites and are almost same to the localized molecular orbitals.
QUA_24074_sm_SuppFig5.tif10064KSupporting Information Figure 5. Comparison of electron transfer molecular orbitals: SONOs, the corresponding alpha orbitals, and beta orbitals. Because the alpha ET orbitals are not always found near the HOMOs, it becomes difficult to find the alpha ET orbitals. On the other hand, beta LUMOs often correspond to the electron transfer molecular orbitals. Thus, beta MOs are easy to use for the ET MO.

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