| Autor: |
Sadeghi Googheri, Motahare, Abolhassani, Mohammad Reza, Mirzaei, Mahmoud |
| Předmět: |
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| Zdroj: |
Molecular Physics; May2018, Vol. 116 Issue 10, p1306-1319, 14p |
| Abstrakt: |
Designing and introducing novel wheel-shaped supramolecular as host complexes with new magnetic properties is the theme of the day. So in this study, new eight binuclear chromium (III) complexes, as models of real chromium-wheel host complexes, were designed based on changing of bridged-ligands and exchange coupling constants (J) of them were calculated using the broken symmetry density functional theory approach. Substitution of fluorine ligand in fluoro-bridged model [Cr2F(tBuCO2)2(H2O)2(OH)4]−1 by halogen anions (Cl−, Br− and I− ) decreased the antiferromagnetic exchange coupling between Cr(III) centres such that by going from F− to I− the J values became more positive. In the case of hydroxo-bridged model [Cr2OH(tBuCO2)2(H2O)2(OH)4]−1, replacement of hydroxyl by methoxy anion (OMe−) strengthened the antiferromagnetic property of the complex but substitution by sulfanide (SH−) and amide (NH2−) anions weakened it and changed the nature of complexes to ferromagnetic. Because of their different magnetic properties, these new investigated complexes can be suggested as interesting synthetic targets. Also, the J value changes due to ligand substitution were evaluated and it was found that the Cr-X bond strength and partial charges of involved atoms were the most effective factors on it. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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