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Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(Ⅱ) Complexes with Polyamines and Imidazole Derivatives
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 Title & Authors
Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(Ⅱ) Complexes with Polyamines and Imidazole Derivatives
Kim, Jung-Sung; Song, Young-Dae;
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 Abstract
Quantum chemical quantities, enthalpy of formation(), HOMO and LUMO energy, and dipole moment() were acquired by AM1, PM3, and ZINDO/1 methods for polyamines and imidazole derivatives. The investigation of the inhibitory activity on some Ni(II) complexes with polyamines and imidazole derivatives is performed by ZINDO/1 calculations. It was found that experimental inhibitory activity(IA) appeared when the value of net charge and enthalpy of formation were over 0.03 and -300 eV, respectively for Ni(II) complexes. These results showed that the Ni(II) complexes have exception on the following very unstable compounds: square pyramidal [Ni(dpt)(tn)])](dpt
 Keywords
Net Charge;Enthalpy of Formation;Inhibitory Activity;AM1;PM3;ZINDO/1;
 Language
Korean
 Cited by
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