Table 3.

Geometric parameters bond lengths (A), angles (°), charge density, total energy and total dipole moment of complexes (1)–(4) as resulted from DFT calculations.

Parameter	Complex
	(1)	(2)	(3)	(4)
Bond Length (A)
M-O7	2.155	2.149	2.156	2.150
M-O27	2.132	2.120	2.233	2.201
M-O29	2.167	2.151	2.252	2.259
M-O30	2.149	2.146	2.177	2.124
M-O31	2.361	2.485	2.395	2.395
M-O58	-	2.410	2.379	2.378
C9-O27	1.276	1.304	1.306	1.307
C4-O7	1.281	1.312	1.310	1.315
Bond Angle (°)
O27-M-O31	54.577	48.731	51.462	51.624
O27-M-O7	73.051	71.572	71.167	71.512
O7-M-O29	111.091	105.489	97.734	97.707
O30-M-O31	46.376	49.686	53.136	50.077
O30-M-O29	74.919	71.119	69.736	72.046
O29-M-O58	-	57.411	48.829	49.279
O58-M-O7	-	50.274	51.109	50.623
C4-C5-C9	122.998	120.776	119.586	121.189
O7-C4-C5	120.781	120.263	121.871	120.425
Dihedral Angle
M-O27-C9-C5	−1.366	−21.069	−30.917	−30.948
M-O7-C4-C5	−3.011	18.903	18.397	18.769
O31-M-O7-C4	−1.855	−41.144	−47.061	−47.380
M-O7-C4-C3	179.599	−158.486	−156.593	−156.435
M-O29-C33-C37	164.413	136.736	139.683	145.150
Charge
M	1.079	1.186	0.887	1.076
O7	−0.705	−0.585	−0.541	−0.556
O27	−0.611	−0.377	−0.395	−0.344
O29	−0.639	−0.468	−0.383	−0.396
O30	−0.568	−0.529	−0.592	−0.556
O31	−0.501	−0.521	−0.416	−0.549
O58	−	−0.635	−0.626	−0.628
C4	0.406	0.228	0.221	0.213
C9	0.561	0.206	0.163	0.121
C33	0.554	0.255	0.141	0.162
C38	0.406	0.221	0.281	0.233
Total energy (a.u.)	−1706.6004	−2467.6373	−2522.8014	−2581.6789
Total dipole moment (D)	4.3164	7.2773	6.7800	5.6414