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Issue 20, 2017
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Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

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Abstract

Magnetically induced current density susceptibilities have been studied for a number of cyclic ethyne- and butadiyne-bridged porphyrin and isoporphyrin arrays. The current density susceptibilities have been calculated using the gauge-including magnetically induced current (GIMIC) method, which is interfaced to the TURBOMOLE quantum chemistry code. Aromatic properties and current pathways have been analyzed and discussed by numerical integration of the current density susceptibilities passing selected chemical bonds yielding current strength susceptibilities. Despite the interrupted π-framework, zinc(II) isoporphyrin sustains a ring current of ca. 10 nA T−1. Porphyrin and isoporphyrin dimers sustain a significant current strength at the linker, whereas the larger porphyrinoid arrays sustain mainly local ring currents. Isoporphyrin dimers with saturated meso carbons have strong net diatropic ring-current strengths of 20 nA T−1 fulfilling Hückels aromaticity rule. Porphyrin trimers and tetramers exhibit almost no current strength at the linker. The porphyrin moieties maintain their strong net diatropic ring current.

Graphical abstract: Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

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Publication details

The article was received on 27 Jan 2017, accepted on 27 Apr 2017 and first published on 02 May 2017


Article type: Paper
DOI: 10.1039/C7CP00624A
Citation: Phys. Chem. Chem. Phys., 2017,19, 12794-12803
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    Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays

    Y. J. Franzke, D. Sundholm and F. Weigend, Phys. Chem. Chem. Phys., 2017, 19, 12794
    DOI: 10.1039/C7CP00624A

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