Ab initio study of metalosalen complexes binding to DNA

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Видавництво Львівської політехніки


Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF(Hartree-Fock) and DFT(Density Functional Theory) methods employing Lanl2DZ basis set. In this work structural,energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS(Nucleous Independent Chemical Shift) were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zeropoint energy with freq calculation. The NICS Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.



density functional theory(DFT), frequency calculation, hartree-fock(HF), nucleous independent chemical shift(NICS), salen(bis(salicylidene)1,2-ethylenediamine)


Ab initio study of metalosalen complexes binding to DNA / Marjane Jahangiri Lahkani, Ghassem Ghassemi, Nasrin Sohrabi, Nahid Rasooli // Хімія та хімічні технології : матеріали ІI Міжнародної конференції молодих вчених CCT-2011, 24–26 листопада 2011 року, Україна, Львів / Національний університет "Львівська політехніка". – Львів : Видавництво Львівської політехніки, 2011. – С. 274–277. – (3-й Міжнародний молодіжний фестиваль науки "Litteris et Artibus"). – Bibliography: 8 titles.