Research Article
Metal Complexes of a Novel Schiff Base Based on Penicillin: Characterization, Molecular Modeling, and Antibacterial Activity Study
Table 4
Selected bond lengths and bond angles of metal complexes.
| Complex | Atoms | Bond length (Å) | Bond energy (Kcal/mol) | Atoms | Bond angle | Bond angle energy | Final geom. energy |
| 1a | N(3)-Co(34) | 1.957 | 273.796 | N(3)-Co(34)-N(20) | 90.00 | 300.46 | 349.2538 (Kcal/mol) (0.556 au) | N(20)-Co(34) | 1.972 | 267.453 | N(3)-Co(34)-N(35) | 90.00 | 304.025 | Co(34)-N(35) | 1.957 | 273.796 | N(3)-Co(34)-N(52) | 90.00 | 300.46 | Co(34)-N(52) | 1.972 | 267.453 | N(3)-Co(34)-O(104) | 90.00 | 273.401 | Co(34)-O(104) | 1.964 | 244.913 | N(3)-Co(34)-O(113) | 90.00 | 273.401 | Co(34)-O(113) | 1.964 | 244.913 | N(35)-Co(34)-N(20) | 90.00 | 300.46 | | | | N(52)-Co(34)-N(20) | 90.00 | 296.982 | | | | O(104)-Co(34)-N(20) | 90.00 | 270.214 | | | | O(113)-Co(34)-N(20) | 90.00 | 270.214 | | | | N(35)-Co(34)-N(52) | 90.00 | 300.46 | | | | N(35)-Co(34)-N(104) | 90.00 | 273.401 | | | | N(35)-Co(34)-N(113) | 90.00 | 273.401 | | | | N(52)-Co(34)-O(104) | 90.00 | 270.214 | | | | N(52)-Co(34)-N(113) | 90.00 | 270.214 |
| 1b | N(2)-Ni(33) | 1.870 | 313.824 | N(2)-Ni(33)-N(19) | 90.00 | 344.228 | 324.5763 (Kcal/mol) (0.517 au) | N(19)-Ni(33) | 1.885 | 306.275 | N(2)-Ni(33)-N(34) | 90.00 | 348.473 | N(34)- Ni(33) | 1.870 | 313.824 | N(2)-Ni(33)-N(51) | 90.00 | 344.228 | N(51)- Ni(33) | 1.885 | 306.275 | N(34)-Ni(33)-N(19) | 90.00 | 344.228 | | | | N(51)-Ni(33)-N(19) | 90.00 | 340.090 | | | | N(34)-Ni(33)-N(51) | 90.00 | 344.228 |
| 1c | N(2)-Cu(33) | 2.016 | 181.007 | N(2)-Cu(33)-N(19) | 109.47 | 158.764 | 373.488 (Kcal/mol) (0.595 au) | N(19)-Cu(33) | 2.031 | 176.938 | N(2)-Cu(33)-N(34) | 109.47 | 160.587 | N(34)-Cu(33) | 2.016 | 181.007 | N(2)-Cu(33)-N(51) | 109.47 | 158.764 | N(51)-Cu(33) | 2.031 | 176.938 | N(34)-Cu(33)-N(19) | 109.47 | 158.764 | | | | N(51)-Cu(33)-N(19) | 109.47 | 156.977 | | | | N(34)-Cu(33)-N(51) | 109.47 | 158.764 |
| 1d | N(2)-Zn(33) | 1.888 | 164.142 | N(2)-Zn(33)-N(19) | 109.47 | 193.167 | 352.3697 (Kcal/mol) (0.561 au) | N(19)- Zn(33) | 1.903 | 160.260 | N(2)-Zn(33)-N(34) | 109.47 | 195.503 | N(34)- Zn(33) | 1.888 | 164.142 | N(2)-Zn(33)-N(51) | 109.47 | 193.167 | N(51)- Zn(33) | 1.903 | 160.260 | N(34)-Zn(33)-N(19) | 109.47 | 193.167 | | | | N(51)-Zn(33)-N(19) | 109.47 | 190.879 | | | | N(34)-Zn(33)-N(51) | 109.47 | 193.167 |
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