Synthesis, Biological, and Quantum Chemical Studies of Zn(II) and Ni(II) Mixed-Ligand Complexes Derived from N,N-Disubstituted Dithiocarbamate and Benzoic Acid
Table 1
Selected geometry parameters: bond lengths (), bond angles (°), and dihedral angles (°) of the optimized geometries.
Geometry parameter
NiMDBz
NiEDBz
ZnMDBz
ZnEDBz
MD
ED
Bz
Ni-S1/Zn-S1
2.253
2.289
2.456
2.454
—
—
Ni-S2/Zn-S2
2.256
2.291
2.469
2.466
—
—
Average Ni-S/Zn-S
2.254
2.290
2.462
2.460
—
—
Ni-O1/Zn-O1
1.946
1.964
2.093
2.092
—
—
Ni-O2/Zn-O2
1.952
1.969
2.093
2.094
—
—
Average Ni-O/Zn-O
1.949
1.966
2.093
2.093
—
—
C1-C2
1.479
1.463
1.470
1.470
—
—
1.552
C2-O1
1.282
1.310
1.307
1.307
—
—
1.260
C2-O2
1.281
1.309
1.307
1.307
—
—
1.260
C3-S1
1.726
1.778
1.794
1.796
1.719
1.717
—
C3-S2
1.727
1.784
1.794
1.799
1.719
1.722
—
C3-N
1.341
1.338
1.341
1.342
1.395
1.398
—
C4-N
1.471
1.495
1.485
1.497
1.463
1.469
—
C5-N
1.445
1.454
1.456
1.456
1.434
1.434
—
S1-(Ni/Zn)-S2
78.98
80.05
77.78
77.75
—
—
—
O1-(Ni/Zn)-O2
67.87
68.23
64.47
64.47
—
—
—
S1-C3-S2
112.31
111.50
119.00
118.36
125.08
124.39
—
O1-C2-O2
116.20
114.78
117.32
117.32
—
—
129.17
O1-(Ni/Zn)-S1-C3
133.63
—
—
—
O1-(Ni/Zn)-S2-C3
178.11
135.75
—
—
—
O2-(Ni/Zn)-S1-C3
179.50
179.83
133.96
—
—
—
O2-(Ni/Zn)-S2-C3
179.77
135.52
—
—
—
Ni-X/Zn-X = Ni-X or Zn-X bond accordingly. -(Ni/Zn)- = bond angle or dihedral angle involving Ni or Zn accordingly.
