Table 2.

DFT-optimized bond lengths and bond angles data for (L1)₂Cu and (L2)₂Cu. Bond lengths are in Å and angles are in degree.

(L1)2Cu		(L2)2Cu 5-membered
Cu – O(1)	1.9501	Cu – O(1)	1.895
Cu – N(1)	1.9962	Cu – N(1)	2.175
Cu – O(2)	1.9501	Cu – N(3)	2.175
Cu – N(2)	1.9962	Cu – O(2)	1.895
O(1)–Cu–N(1)	83.60	O(1)–Cu–N(1)	82.44
O(1)–Cu–O(2)	179.99	O(1)–Cu–O(2)	147.81
N(1)–Cu–N(2)	199.99	O(1)–Cu–N(3)	111.72
O(1)–Cu–N(2)	96.40	N(1)–Cu–N(3)	129.02
Dihedral angle sq. pl.	179.99	O(1)–Cu–N(1) – N(3)	98.08
		O(2)–Cu–O(1) – N(3)	119.35
Selected reported values of Cu–N and Cu–O bond lengths are as follows:
Cu–N	1.980 and 1.965 [Ref. [7a]]; 2.002 and 2.042 [Ref. [28]]; 2.004 and 2.024 [Ref. [13]]; 1.980–2.024 [Ref. [31]]
Cu–O(phenolate)	1.906 [Ref. [28]]; 1.917 and 1.904 [Ref. [13]]; 1.876 and 1.873 [Ref. [7a]]; 1.961 [Ref. [31]]