Research Article
Synthesis, Molecular Modeling, and Biological Activity of Zinc(II) Salts with 1,4-Bis(benzimidazol-2-yl)benzene
Table 4
Molecular modeling data.
| Compound | Total energy (kJ/moL) | Strain on metal (%) | Molar volume (cm3/moL) |
| Ligand (A)
| 334.824 | ā | 264.9268 |
| ZnCl2LH2O (B) | 969.36 | 1Zn | 33.46 | 709.4789 | 2Zn | 41.38 | 3Zn | 34.88 |
| ZnBr2L3H2O (C) | 946.26 | 1Zn | 32.19 | 695.4039 | 2Zn | 39.25 | 3Zn | 39.25 |
| ZnL2(OCH2CH2CH2CH3)2 (D) | 836.262 | Zn | 61.49 | 716.2531 |
| Zn(OClO3)2LHOCH2CH2CH2CH3 (E) | 975.156 | Zn | 48.24 | 458.4137 |
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