Table 4.

Relevant geometric parameters of the PP and PPH⁺ molecules in their inclusion compounds with β-CD, as given by PM3 calculations.

Molecular parameter	PP	β-CD/PP A	β-CD/PP B	PPH+	β-CD/PPH+ A	β-CD/PPH+ B
Bond Na–Cf	1.47	1.47	1.47	1.47	1.47	1.47
Cf–Cg	1.56	1.56	1.56	1.57	1.57	1.57
Cg–Ch	1.52	1.52	1.52	1.52	1.52	1.523
Angle Na–Cf–Cg	114.18	114.23	114.27	113.90	113.85	114.31
Cf–Cg–Ch	110.82	111.25	110.68	111.1	111.01	111.77
Cf–Cg–Od	110.81	110.29	110.89	108.17	108.68	107.84
Cg–Ch–Ci	120.46	120.34	120.80	120.54	120.50	120.27
Dihedral angle Na–Cf–Cg–Ch	74.68	86.61	71.29	73.60	72.08	78.69
Na–Cf–Cg–Od	−48.92	−37.25	−52.19	−50.31	−51.77	−45.52
Cf–Cg–Ch–Ci	−110.26	−112.83	−110.56	116.23	−114.14	−119.59