. 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 3.

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′-deoxythymidine in gas phase and in aqueous solution. See Figure S6 and S7 in the SI.

	B3LYP/6-31++G(d)				ωB97x/6-31++G(d)
Sugar radical	Gas phase		Aqueous phase^a		Gas phase		Aqueous phase^a
Sugar radical	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia
dT(C_1′^•)	6.59	5.60	4.83	3.85	6.90	5.60	5.20	3.85
dT(C_2′^•)	8.43	-	6.50	-	8.83	-	6.69	-
dT(C_3′^•)	7.38	6.56	5.26	4.37	7.70	6.22	5.38	4.34
dT(C_4′^•)	7.65	-	5.42	-	7.94	-	5.53	4.44
dT(C_5′^•)	7.77	-	5.32	4.55	8.07	-	5.43	4.61

Calculated using IEFPCM model with ε = 78.38.