Supplementary Material
Synthesis and characterization of hetero-bimetallic complexes with 2-mercapto-5-methylbenzimidazole: Theoretical study and biological activities
HUMAIRA IQBAL, SAQIB ALI*, SAIRA SHAHZADI*, SAROJ K. SHARMA, KUSHAL QANUNGO and
MUHAMMAD SHAHID
Table S1. Selected bond lengths (Å) and bond angles (°) of 4.
Bond length (Å)
Bond angle (°)
Hg-S
Sn-C(Ph/Me)
C-S
2.78, 2.78
2.13, 2.13
2.72, 2.72
2.13, 2.14,
1.73
2.14, 2.14
1.73
Sn-S
S-Hg-S
S-C-S
C(Ph/Me)-Sn-C(Ph/Me)
2.48
65.5
119.5
113.5
2.48
65.5
119.5
112.5
112.5
Table S2. Computed molecular descriptors of heterobimetallic 4.
Molecular descriptor
Values
HOMO energy (eV)
-7.75210
LUMO energy (eV)
-1.37052
HOMO-LUMO (eV)
-6.38158
Dipole moment (debye)
0.08800
Global hardness (, eV)
3.19079
Global softness (S, eV-1)
0.15670
Chemical potential (, eV)
-4.56131
Electrophilicity (ω)
3.26025
1
Table S3. Computed thermodynamic parameters of heterobimetallic 4.
Thermodynamic parameters at 298K
4
Heat of formation (Kcal/mole)
104.031
Enthalpy (Kcal/mole-K)
20953.6755
Entropy (Kcal/mole-K)
194.3342
Heat capacity (Cp) (cal/mole-K)
133.9785
Table S4. Immunomodulatory activity data of HL, 2, 4 and 6.
Compound No.
IC50 ± SD (g/mL)
HL
9.1 ± 0.8
2
> 100
4
> 100
6
<1
Ibuprofen
11.8 ± 1.9
2