Structural, density functional computational studies and antibacterial screening on N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel (II) complex
The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR chemical shift values of the title molecule, N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel(II) complex, (C18H18N2NiO4) in the ground state have been calculated using density functional...
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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
Elsevier Ltd.
2018
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| Subjects: | |
| Online Access: | http://eprints.utm.my/id/eprint/85971/ http://dx.doi.org/10.1016/j.poly.2018.09.016 |
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| Summary: | The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H NMR chemical shift values of the title molecule, N,N′-bis-(4-hydroxy-α-methylsalicylidene)ethylenediamine nickel(II) complex, (C18H18N2NiO4) in the ground state have been calculated using density functional theory (DFT) method with general (GEN) and 6-311++G(d,p) basis set, respectively. The theoretical results were compared with the experimental data. Calculated results show that DFT can well reproduce the structure of the title compound. The theoretical vibrational frequency and 1H NMR chemical shift values show good agreement with experimental data. In addition, by using time dependent (TD)-DFT method, a good agreement between the predicted electronic absorption and experimental values are observed. |
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