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An equimolar amount of substituted benzaldehyde and pyrrole with cobalt chloride under reflux in DMF containing a catalytic amount of concentrated HCl led to the formation of a cobalt-containing porphyrin. For detailed synthesis and characterization, see the Supporting Information.
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16
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27544505027
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2. Final R1 [I > 2σ(I)] = 0.050 and wR2 = 0.109 (all data); GOF = 0.875. Data were collected on a Bruker-AXS Smart APEX CCD diffractometer.
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27544481513
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To be published
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To be published.
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27544490096
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The recrystallized products were identified by measuring the cell parameters by X-ray diffraction and by measuring EPR parameters.
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24
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27544444504
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note
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DFT calculation has been carried out by employing a B3LYP hybrid functional using the Gaussian 03 program. Molecular orbitals were visualized using G View. The 6-31G** basis set was used for C, N, O, and H atoms, and the effective core potential basis set LanL2DZ was used for the Co atom. Geometry was taken from the crystal structure (see the Supporting Information).
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