. 2005 Mar 23;33(6):1779–1789. doi: 10.1093/nar/gki317

Table 1.

Properties for the optimized complexes of cytosine and substituted benzenes

Substituent	Complex properties									Properties of the isolated substituted benzenes
	ΔE_MP2	ΔE_HF	ΔE_Corr	ΔE_elec	Δq	MEP N3	MEP O2	Φ	r	α	α_subst	α_bz	η	η(r)
NO₂	−6.51	2.40	−8.91	−5.22	0.0087	−0.0828	−0.1311	18.9	3.56	76.84	18.08	58.76	0.392	0.0887
CHO	−6.37	3.31	−9.68	−4.84	−0.0088	−0.0881	−0.1355	10.2	3.47	64.91	9.64	55.26	0.359	0.0970
F	−5.33	1.81	−7.15	−4.35	−0.0057	−0.0883	−0.1361	25.7	3.70	59.45	2.41	57.04	0.346	0.1033
H	−5.32	4.30	−9.62	−3.18	−0.0232	−0.0941	−0.1421	13.5	3.46	58.38	0.26	58.13	0.343	0.1062
CH₃	−5.05	3.51	−8.56	−3.72	−0.0180	−0.0911	−0.1421	17.7	3.59	70.71	12.12	58.59	0.331	0.1057
OH	−5.41	1.92	−7.33	−3.84	−0.0143	−0.0919	−0.1398	21.6	3.66	63.94	5.58	58.36	0.326	0.1050
NH₂	−5.33	3.92	−9.25	−2.71	−0.0350	−0.0986	−0.1461	12.7	3.49	66.88	9.11	57.78	0.339	0.1130

Interaction energy components: ΔE_i (kcal/mol), charge transfer to the pyrimidine, Δq (a.u.), MEP minimum around the nitrogen and oxygen atoms (see Figure 1) (a.u.), dihedral angle between the ring planes, dihedral angle between the stacked rings, Φ (degree), distance between the rings and r (Å). Properties of the isolated substituted benzenes: substituent α_subst and total substituted benzene polarizabilities α_total (α_bz is calculated according to Equation 3); global hardness η and local hardness η(r) (1.7 Å above the center of the ring).