Table 3.

TD-DFT b3lyp 6–321G^* calculated electronic transitions for 2′-dG•⁺

ΔE (eV)	λ (nm)	fa	Transition (density)	Delocalization into sugarb
1.41	881	0.0009	68β→70β (0.98)c	3
1.48	836	0.0003	69β→70β (0.99)	3
1.70	728	0.0001	66β→70β (0.96)	0 (none)
1.83	679	0.0000	67β→70β (0.95)	4 (full)
2.10	588	0.0001	64β→70β (0.80)	2
2.51	494	0.0067	63β→70β (0.79)	2
2.80	444	0.0122	62β→70β (0.88)	0
2.91	426	0.0001	65β→70β (0.72)	3
3.36	368	0.0137	58β→70β (0.69)	2
			61β→70β (−0.59)	3
3.41	363	0.0664	59β→70β (0.66)	1
			60β→70β (–0.58)	3
3.61	343	0.0021	61β→70β (0.72)	3
3.67	337	0.0015	60β→70β (0.72)	3

^aOscillator strength.

^bEstimate of degree of hole delocalization from the base onto the sugar suggested by the initial MO (58β through 69β): 0. Nearly all remains on the Guanine base, 1. Shared between base and sugar ring favoring base, 2. Equally shared between base and sugar ring, 3. Shared between base and sugar ring favoring sugar, 4. Nearly all transferred to the sugar ring.

^c68β→70β represents the transition between the 68th MO and the SOMO (70th MO) in dG•⁺. β refers to the orbital for the beta electron spin. The number in parentheses is the 1-particle RhoCI excited state density for that transition. Only the major contributor(s) to each state are given.