Bioinorganic Chemistry and Applications / 2018 / Article / Tab 3

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 3

Bonding interactions and values of the electron density [ρ(r)] and its Laplacian [∇2ρ(r)], kinetic energy density [G(r)], potential energy density [V(r)], and interatomic interaction energy (Eint) for the noncovalent and covalent bonding interactions in the complexes studied.

ComplexBonding interactionEint (kcal/mol)

AH54⋯C260.0110.0360.008−0.0061.239−1.883
H64⋯C360.0120.0430.009−0.0081.213−2.510
H63⋯O580.0180.0610.013−0.0111.19−3.451
H56⋯O190.0300.1020.025−0.0251.009−7.844
H59⋯O180.0280.0870.021−0.0211.022−6.589
O21⋯H600.0170.0710.015−0.0121.23−3.765
Cu20⋯O550.0300.1190.030−0.0310.983−9.726
Cu20⋯O580.0150.0440.011−0.0110.997−3.451
Cu20⋯N30.0720.2670.084−0.1010.831−31.689
Cu20⋯N370.0940.3460.116−0.1440.8−45.181
Cu20⋯O190.0740.3240.098−0.1160.849−36.395
Cu20⋯O210.0860.3640.114−0.1360.834−42.671

BH54⋯C260.0110.0360.008−0.0061.239−1.883
H64⋯C360.0120.0430.009−0.0081.213−2.510
H54⋯H610.0060.0010.004−0.0031.295−0.941
H64⋯C310.0140.0460.010−0.0081.181−2.510
H63⋯O580.0130.0420.009−0.0071.262−2.196
H56⋯O190.0240.0780.018−0.0161.092−5.020
H59⋯O180.0230.0760.017−0.0151.111−4.706
O21⋯H600.0110.0440.009−0.0071.327−2.196
C24⋯O550.0030.0110.002−0.0011.611−0.314
Ni20⋯O580.0150.0430.011−0.0120.962−3.765
Ni20⋯N30.1060.4500.143−0.1740.823−54.593
Ni20⋯N370.1250.5200.172−0.2140.803−67.143
Ni20⋯O190.0970.4940.147−0.1710.862−53.652

CNi20⋯O210.1110.5190.160−0.1900.842−59.613
H54⋯C260.0130.0410.009−0.0071.200−2.196
H64⋯C360.246−0.5840.056−0.2580.217−80.949
H63⋯O580.0120.0500.010−0.0081.253−2.510
H56⋯O190.0270.1080.025−0.0231.084−7.216
H59⋯O180.0510.1130.039−0.0500.779−15.688
O21⋯O580.0260.1210.027−0.0241.129−7.530
Mn20⋯O550.0480.2160.059−0.0640.921−20.080
Mn20⋯O580.0560.2760.075−0.0810.929−25.414
Mn20⋯N30.0910.3910.115−0.1320.871−41.416
Mn20⋯N370.1150.4650.144−0.1720.838−53.966
Mn20⋯O190.0730.3790.104−0.1120.922−35.140
Mn20⋯O210.0920.4680.130−0.1440.907−45.181

DH54⋯H410.0120.0400.009−0.0071.225−2.196
H57⋯C110.0060.0200.004−0.0031.336−0.914
H63⋯O580.0160.0590.013−0.0101.22−3.138
H56⋯O190.0330.1140.029−0.0290.985−9.099
H59⋯O180.0340.1000.027−0.0290.927−9.099
O21⋯H600.0240.1020.023−0.0201.141−6.275
C24⋯O550.0070.0280.005−0.0041.386−1.255
Co20⋯O580.0370.1430.039−0.0430.916−13.491
Co20⋯N30.1000.4680.142−0.1660.852−52.083
Co20⋯N370.1210.5450.172−0.2070.829−64.947
Co20⋯O190.0770.4060.116−0.1300.889−40.788
Co20⋯O210.0940.4710.138−0.1580.872−49.573
Co20⋯O550.0370.1530.041−0.0450.93−14.119

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