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http://dx.doi.org/10.5012/jkcs.2004.48.2.123

Molecular Orbital Interpretation on the Inhibitory Effect of the Ni(Ⅱ) Complexes with Polyamines and Imidazole Derivatives  

Kim, Jung-Sung (Department of Chemistry Education, Taegu University)
Song, Young-Dae (Department of Health Environmental, Taegu College of Science)
Publication Information
Journal of the Korean Chemical Society / v.48, no.2, 2004 , pp. 123-128 More about this Journal
Abstract
Quantum chemical quantities, enthalpy of formation(${\Delta}H_f$), HOMO and LUMO energy, and dipole moment(${\mu}_D$) 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)])]$^{2+}$(dpt=3,3'-diaminodipropylamine)(tn=1,3-diaminopropane) and distorted tetrahedral [Ni(N-PropIm))$_2$(NCS))$_2$](N-PropIm=N-Propylimidazole).
Keywords
Net Charge; Enthalpy of Formation; Inhibitory Activity; AM1; PM3; ZINDO/1;
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