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• W2050873854 endingPage "1403" @default.
• W2050873854 startingPage "1396" @default.
• W2050873854 abstract "We employed the Density Functional Theory along with small basis sets, B3LYP/LANL2DZ, for the study of FeTIM complexes with different pairs of axial ligands (CO, H2O, NH3, imidazole and CH3CN). These calculations did not result in relevant changes of molecular quantities as bond lengths, vibrational frequencies and electronic populations supporting any significant back-donation to the carbonyl or acetonitrile axial ligands. Moreover, a back-donation mechanism to the macrocycle cannot be used to explain the observed changes in molecular properties along these complexes with CO or CH3CN. This work also indicates that complexes with CO show smaller binding energies and are less stable than complexes with CH3CN. Further, the electronic band with the largest intensity in the visible region (or close to this region) is associated to the transition from an occupied 3d orbital on iron to an empty π∗ orbital located at the macrocycle. The energy of this Metal-to-Ligand Charge Transfer (MLCT) transition shows a linear relation to the total charge of the macrocycle in these complexes as given by Mulliken or Natural Population Analysis (NPA) formalisms. Finally, the macrocycle total charge seems to be influenced by the field induced by the axial ligands." @default.
• W2050873854 created "2016-06-24" @default.
• W2050873854 creator A5020843494 @default.
• W2050873854 creator A5026333801 @default.
• W2050873854 date "2011-05-01" @default.
• W2050873854 modified "2023-09-25" @default.
• W2050873854 title "Axial ligand influence on geometries, charge distributions and electronic structures of iron tetraazamacrocycle [Fe(II)TIM(X)(Y)]2+ complexes assessed by Density Functional Theory" @default.
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• W2050873854 doi "https://doi.org/10.1016/j.poly.2011.02.036" @default.
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