Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

Table 1

Bond distances of complex [Cu₂(Sams)₂(H₂O)₂] unit in Å.

	X-ray	MM+	PM3	DFT
Cu(1)–O(1)	1.89	1.86	1.84	1.94
Cu(1)–O(5)	1.93	2.01	1.94	1.96
Cu(1)–N(1)	1.93	1.91	1.88	2.01
Cu(1)–O(2)	2.01	1.89	1.84	1.92
Cu(1)–O(3)A	2.39	1.84	1.92	1.89
O(3)–Cu(1)A	2.39	1.84	1.84	1.93
N(1)–C(7)	1.29	1.32	1.31	1.20
N(1)–C(8)	1.45	1.50	1.45	1.51
Cu(1)–Cu(1)A	5.12	4.42	4.42	4.43