Table 5.

Selected DFT Parameters at Variable Cu^···Cu Distances.^a

Bond Distance (Å)b				Mayer Bond Order			Mulliken Chargec
Cu-Cub	Cu-S	S-S	Cu-N	Cu-S	S-S	Cu-N	Cu	S	N
2.600	2.20	3.22	2.15	0.52	0.06	0.35	0.62	−0.54	−0.22
3.13d	2.25d	2.69d	2.03d	0.53	0.23	0.45	0.59	−0.51	−0.26
3.414	2.34	2.53	2.05	0.47	0.43	0.45	0.60	−0.51	−0.24
3.900	2.50	2.18	2.03	0.32	0.97	0.48	0.63	−0.46	−0.26

^aThe calculations were performed on the cation of 1.

^bAverage Cu-S and Cu-N distance are listed (variation ≤0.002 Å).

^cAverage over all six N atoms.

^dexperimental structure, calculation performed by optimizing the hydrogens.