Journal of Chemistry / 2013 / Article / Tab 3

Research Article

Synthesis, Spectral, Thermogravimetric, XRD, Molecular Modelling and Potential Antibacterial Studies of Dimeric Complexes with Bis Bidentate ON–NO Donor Azo Dye Ligands

Table 3

(a) Selected bond lengths and bond energies of the ligand (LH2). (b) Selected bond angles and bond energies of the ligand (LH2). (c) Selected bond lengths and bond energies of the ligand (L′H2). (d) Selected bond angles and bond energies of the ligand (L′H2). (e) Selected bond lengths and bond energies of the [Co2LCl2(H2O)6] complex. (f) Selected bond angles and bond energies of the [Co2LCl2(H2O)6] complex. (g) Selected bond lengths and bond energies of the [Co2L′Cl2(H2O)6] complex. (h) Selected bond angles and bond energies of the [Co2L′Cl2(H2O)6] complex.
(a)

Bond length in (Å)Bond energy in Kcal/mole

C1–C4 (1.379)462.660
C5–S7 (1.800)294.226
S7–O8 (1.568)534.855
C2–N10 (1.434)546.821
C21–N26 (1.343)462.660
N10–N11 (1.270)1047.330
O31–C37 (1.407)523.501

(b)

Bond angle in (Å)Bond energy in Kcal/mole

C5–C6–C3 (120.00)222.595
C4–C5–S7 (120.00)200.910
C1–C2–N10 (120.00)278.835
C5–S7–C19 (92.10)206.592
C19–S7–O8 (92.10)298.680
C14–N12–N13 (106.70)425.168
O8–S7–O9 (92.10)451.759
C21–C20–O30 (120.00)259.618
C20–O30–H33 (104.51)164.040

(c)

Bond length in (Å)Bond energy in Kcal/mole

C1–C2 (1.379)462.660
C5–S7 (1.800)294.226
S7–O8 (1.568)534.855
C2–N10 (1.434)546.821
N10–N11 (1.270)1047.330
O24–C21 (1.305)656.288

(d)

Bond angle in (Å)Bond energy in Kcal/mole

C1–C2–C3 (120.00)222.595
C6–C5–S7 (120.00)200.910
C1–C2–N10 (120.00)278.835
C5–S7–C19 (92.10)206.592
C19–S7–O8 (92.10)298.680
C2–N10–N11 (106.70)425.168

(e)

Bond length in (Å)Bond energy in Kcal/mole

Co42–O45 (1.964)244.913
Co42–Cl43 (2.359)144.176
Co42–N26 (1.957)273.796

(f)

Bond angle in (Å)Bond energy in Kcal/mole

O30–Co42–N26 (90.00)273.401
O30–Co42–O45 (90.00) 245.869
N26–Co42–Cl43 (90.00)202.927
Cl43–Co42–O45 (90.00)182.786
C27–N26–Co42 (120.00)157.894
N41–Co47–O50 (90.00)273.401

(g)

Bond length in (Å)Bond energy in Kcal/mole

Co54–O55 (2.359)144.172
Co54–O58 (1.966)244.000

(h)

Bond angle in (Å)Bond energy in Kcal/mole

C21–O24–Co54 (104.470)315.920
O24–Co54–O25 (90.00)245.869
O25–Co54–Cl55 (90.00)182.786
Co59–O63–H75 (104.51)96.017

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