Synthesis, Spectroscopy, Theoretical, and Electrochemical Studies of Zn(II), Cd(II), and Hg(II) Azide and Thiocyanate Complexes of a New Symmetric Schiff-Base Ligand

Table 2

Some selected structural data derived from theoretical optimization.

Selected data	ZnL(NCS)2	ZnL(N3)2	CdL(SCN)(NCS)	CdL(N3)2	HgL(SCN)2	HgL(N3)2
Bond length (°A)
M–N (imine)	2.1150	2.1226	2.3311	2.3599	2.4672	2.5162
M–N′ (imine)	2.1150	2.1225	2.3453	2.3448	2.4498	2.4879
M–X	1.9700	1.9735	2.5953	2.1330	2.6680	2.2460
M–X′	1.9535	1.9507	2.1564	2.1662	2.6821	2.2246
Bond angle (°)
N′–M–N	89.8163	88.1673	83.2459	81.0377	80.0201	74.6799
N′–M–X	109.8485	101.4402	100.9224	102.1950	111.1427	94.1154
N′–M–X′	103.5345	107.7474	106.5551	97.1403	110.2779	94.8796
N–M–X	109.8436	101.4219	117.3905	110.3509	112.0082	90.5492
N–M–X′	103.5413	107.7841	100.9224	94.6580	101.5451	104.3265
X–M–X′	132.0564	138.8475	134.4819	150.3185	130.0291	164.2183
Torsion angle (°)
N–C9–C8–C7	−176.6223	−178.3666	−179.6795	−179.6153	−179.7008	−178.9212
N^′-C9′-C8′-C7′	176.6320	178.3640	178.5942	179.0566	176.8017	177.7678
N^′-C10′-C11-C10	−67.07	−66.39	−68.49	−68.05	−73.23	−66.75
N-C10-C11-C10′	67.07	66.41	71.63	70.41	70.29	69.43
C8–C7–C6–C5	−149.97	−152.57	151.95	−153.48	155.17	−154.47
C8′-C7′-C6′-C5′	149.98	152.57	−154.52	153.12	−153.16	153.30