Bioinorganic Chemistry and Applications / 2018 / Article / Tab 1

Research Article

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 parametersGas phaseDMSO
ABCDABCD

Bond lengths (Å)
M20-N371.9731.8491.9121.8641.9721.8451.9111.879
M20-N32.0871.9131.9971.9352.0661.8951.9811.900
O21-M201.9651.8571.9431.9182.0221.8772.0191.923
O19-M202.0151.8902.0211.9811.9751.8722.0451.917
O55-M202.4523.2682.2032.3462.2883.3362.1032.203
O58-M202.8462.8882.1382.3603.2433.5312.1683.463

Bond angles (°)
O21-M20-N3789.491.090.589.987.390.989.291.6
N3-M20-O1998.299.395.299.998.199.897.893.9
N3-M20-N3781.382.784.284.581.583.484.783.3
O58-M20-O1977.178.887.282.565.558.183.355.0
O55-M20-O1974.863.477.375.495.061.087.599.8

Dihedral angles (°)
O21-M20-N37-C3045.566.040.649.352.867.842.761.3
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-C2147.3144.0164.1153.7140.2147.4159.3129.2
M20-O21-C22-C24−4.9−11.7−5.6−9.8−9.1−12.6−10.3−25.2
M20-O19-C17-C1690.190.1103.595.178.878.097.127.0
C1-N37-C30-C3111.2−1.423.918.811.1−1.323.1−6.5
C2-N3-C4-C52.58.56.13.33.06.05.3−0.7

Hydrogen bond lengths (Å)
H56O191.9171.9961.9781.8792.9283.103
H59O181.9201.9981.6731.8332.0452.0521.743
H60O212.1052.3382.0042.0102.0242.0612.1581.960
O19H591.960
N3H573.3172.6552.962

Hydrongen bond angles (°)
O55-H56-O19138.1164.1122.1133.599.8
O18-H59-O58160.9162.6157.8155.5173.6175.6156.6
O58-H60-O21138.0135.8114.1123.0163.2166.2110.2146.4
N3-H57-O5590.197.891.2
O19-H59-O58146.8

M = Cu(II), Ni(II), Mn(II), and Co(II). For atom numbering, refer to Figure 1.

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