Experimental and computational studies on the structure and properties of a novel low-spin iron(III) macrocyclic complex
MOLECULAR CRYSTALS AND LIQUID CRYSTALS(2020)
摘要
Synthesis of a new iron(III) metalloporphyrin complex is achieved. Molecular structure, supramolecular assembly and physico-chemical properties have been explored by means of experiments and computational tools. The mean equatorial distance between the iron(III) metal center and N-pyrrolic nitrogens is appropriate for a low-spin (S = 1/2) derivative. Magnetic data confirm the low-spin state (S = 1/2) of our ferric derivative. The planarity of the porphyrin macrocycle is confirmed by the shift of the value of the half potential E-1/2[Fe(III)/Fe(II)] of (I) toward more negative value in the cyclic voltammogram. Metal-ligand interactions has been also described via natural bond orbital analysis.
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关键词
Crystalline structure,cyclic voltammetry,DFT calculations,iron(III) macrocyclic coordination compound,UV,Vis and IR spectroscopies,weak noncovalent interactions
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