TABLE 2.

Thermodynamic analysis of binding of ferrocene guests with βCD and CB[7]. Q₁, Q₂: ionic charge of R₁ and R₂ groups (Table 1). From left to right, the remaining columns show the measured binding free energy, when available; calculated binding free energy; calculated changes in mean potential plus solvation energy, configurational entropy, mean van der Waals energy, mean Coulombic energy, mean total electrostatic energy (ΔE_el = ΔU_C + ΔW_el), valence energy and nonpolar solvation energy; and the energy efficiency. Units: kcal/mol. The Boltzmann average of energy term signs are omitted for brevity

						Changes in Mean Energy Terms
	Q1,Q2	$\Delta G_{expt}^o$	$\Delta G_{calc}^o$	Δ(U + W)	$-T\Delta S_{cfg}^o$	ΔUvdw	ΔUC	ΔWel	ΔEel	ΔUval	ΔWnp	$\frac{\Delta G_{calc}^o}{\Delta (U+W)}$
Cucurbit [7] uril
F	0, 0		-11.4	-19.8	8.4	-25.6	-3.2	9.8	6.6	1.9	-2.5	0.57
F1	0, 0	-12.9	-10.5	-25.3	14.8	-27.0	-17.0	19.8	2.8	1.5	-2.6	0.42
F2	+1, 0	-16.8	-14.6	-32.5	17.9	-29.9	-77.9	75.8	-2.0	2.3	-2.9	0.45
F3	+1, 0	-17.2	-14.5	-31.1	16.6	-33.0	-70.2	74.8	4.6	0.2	-3.0	0.47
F4	+1, 0		-12.8	-31.1	18.3	-34.3	-71.2	76.7	5.5	0.8	-3.1	0.41
F5	-1, 0	NB	-0.9	-8.4	7.5	-5.3	-9.0	7.0	-2.0	-0.1	-0.9	0.1
F6	+1,+1	-21.0	-21.0	-38.8	17.8	-39.2	-133.2	136.2	3.0	0.8	-3.4	0.54
β-Cyclodextrin
F	0, 0		-8.6	-17.2	8.7	-17.6	-0.1	3.4	3.4	-0.7	-2.3	0.50
F1	0, 0		-4.8	-16.1	11.3	-18.1	0.2	4.6	4.8	0.4	-2.4	0.30
F2	+1, 0		-3.1	-19.3	16.3	-20.7	-15.0	17.1	2.1	1.9	-2.6	0.16
F3	+1, 0	-4.7	-2.0	-8.7	6.7	-13.0	3.2	4.4	7.7	-1.3	-2.1	0.23
F4	+1, 0		-3.1	-12.2	9.1	-14.0	2.8	2.2	5.0	-1.1	-2.1	0.26
F5	-1, 0	-4.6	-4.1	-19.7	15.6	-16.6	-19.6	18.2	-1.4	0.7	-2.4	0.21
F6	+1,+1		≥ 0