Study of the Counter Anions in the Host-Guest Chemistry of Cucurbit[8]uril and 1-Ethyl-1′-benzyl-4,4′-bipyridinium

Table 1

The key optimized atom distances and angles for the including complexes in the ground states, calculated with DFT at the B3LYP/3-21G level using Gaussian 09.

	BEV-Cl2	BEV-Br2	BEV-I2	BEV-(ClO4)2	BEV-(PF6)2
C146-N152 distance (angstrom)	5.008	5.024	5.003	5.025	5.034
A(C149-C151-N152) (degree)	109.68	110.04	109.55	110.92	111.13
D(N152-C153-C154-C155) (degree)	1.012	0.857	1.165	0.468	0.781
D(C158-C159-C160-N161) (degree)	0.235	0.392	−0.013	0.690	0.88
D(C159-C160-N161-C162) (degree)	2.136	1.893	2.178	2.166	1.883
D(C146-C145-C150-C149) (degree)	−0.922	−0.948	−1.054	−0.704	−0.926
D(C150-C149-C151-H172) (degree)	3.272	−2.983	0.603	11.387	9.167