Structural Properties and Reactive Site Selectivity of Some Transition Metal Complexes of 2,2′(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(phenylmethan-1-yl-1-ylidene)dibenzoic Acid: DFT, Conceptual DFT, QTAIM, and MEP Studies
Table 1
Selected optimized geometric parameters of the complexes investigated in gas phase and DMSO.
Geometric parameters
Gas phase
DMSO
A
B
C
D
A
B
C
D
Bond lengths (Å)
M20-N37
1.973
1.849
1.912
1.864
1.972
1.845
1.911
1.879
M20-N3
2.087
1.913
1.997
1.935
2.066
1.895
1.981
1.900
O21-M20
1.965
1.857
1.943
1.918
2.022
1.877
2.019
1.923
O19-M20
2.015
1.890
2.021
1.981
1.975
1.872
2.045
1.917
O55-M20
2.452
3.268
2.203
2.346
2.288
3.336
2.103
2.203
O58-M20
2.846
2.888
2.138
2.360
3.243
3.531
2.168
3.463
Bond angles (°)
O21-M20-N37
89.4
91.0
90.5
89.9
87.3
90.9
89.2
91.6
N3-M20-O19
98.2
99.3
95.2
99.9
98.1
99.8
97.8
93.9
N3-M20-N37
81.3
82.7
84.2
84.5
81.5
83.4
84.7
83.3
O58-M20-O19
77.1
78.8
87.2
82.5
65.5
58.1
83.3
55.0
O55-M20-O19
74.8
63.4
77.3
75.4
95.0
61.0
87.5
99.8
Dihedral angles (°)
O21-M20-N37-C30
45.5
66.0
40.6
49.3
52.8
67.8
42.7
61.3
O19-M20-N3-C4
−41.3
−43.9
−26.6
−33.0
−50.3
−39.9
−32.9
−54.7
O21-M20-N37-C1
−118.4
−119.7
−135.4
−127.7
−117.2
−119.7
−135.0
−119.3
O19-M20-N3-C2
147.3
144.0
164.1
153.7
140.2
147.4
159.3
129.2
M20-O21-C22-C24
−4.9
−11.7
−5.6
−9.8
−9.1
−12.6
−10.3
−25.2
M20-O19-C17-C16
90.1
90.1
103.5
95.1
78.8
78.0
97.1
27.0
C1-N37-C30-C31
11.2
−1.4
23.9
18.8
11.1
−1.3
23.1
−6.5
C2-N3-C4-C5
2.5
8.5
6.1
3.3
3.0
6.0
5.3
−0.7
Hydrogen bond lengths (Å)
H56⋯O19
1.917
1.996
1.978
1.879
—
2.928
3.103
—
H59⋯O18
1.920
1.998
1.673
1.833
2.045
2.052
1.743
—
H60⋯O21
2.105
2.338
2.004
2.010
2.024
2.061
2.158
1.960
O19⋯H59
—
—
—
—
—
—
—
1.960
N3⋯H57
3.317
—
2.655
2.962
—
—
—
—
Hydrongen bond angles (°)
O55-H56-O19
138.1
164.1
122.1
133.5
—
99.8
—
—
O18-H59-O58
160.9
162.6
157.8
155.5
173.6
175.6
156.6
O58-H60-O21
138.0
135.8
114.1
123.0
163.2
166.2
110.2
146.4
N3-H57-O55
90.1
—
97.8
91.2
—
—
—
—
O19-H59-O58
—
—
—
—
—
—
—
146.8
M = Cu(II), Ni(II), Mn(II), and Co(II). For atom numbering, refer to Figure 1.
