. Author manuscript; available in PMC: 2013 Aug 9.

Published in final edited form as: J Phys Chem B. 2012 Jul 27;116(31):9409–9416. doi: 10.1021/jp3059068

Table 2.

B3LYP/6-31++G(d) and ωB97x/6-31++G(d) calculated vertical and adiabatic ionization potentials (IPs) in eV of neutral sugar radicals of 2′-deoxyguanosine (dG) in gas phase and in aqueous solution.

Sugar radical of dG	B3LYP/6-31++G(d)				ωB97x/6-31++G(d)
	Gas phase		Aqueous phase^a		Gas phase		Aqueous phase^a
	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia
dG(C_1′^•)	6.33	5.34	4.71	3.82	6.56	5.33	4.97	3.83
dG(C_2′^•)	8.02^b	^c	6.41	^c	8.71^b	^c	6.75	^c
dG(C_3′^•)	7.28	6.44	5.29	4.31	7.65	6.47	5.43	4.29
dG(C_4′^•)	7.17	^c	5.31	4.33	7.44	^c	5.43	4.33
dG(C_5′^•)	7.50	6.86	5.44	4.63	7.97	6.84	5.52	4.67

Calculated using IEFPCM model with ε = 78.38.

Restricted open shell B3LYP/6-31++G(d) and ωB97x/6-31++G(d) calculated values are 7.98 eV and 8.66 eV, respectively.

Optimized structures underwent significant rearrangements that did not correspond to their parent sugar radical structure, see Figures in the SI.