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

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Franzke , Y J , Sundholm , D & Weigendb , F 2017 , ' Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays ' , Physical Chemistry Chemical Physics , vol. 19 , no. 20 , pp. 12794-12803 . https://doi.org/10.1039/c7cp00624a

Title: Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays
Author: Franzke, Yannick J.; Sundholm, Dage; Weigendb, Florian
Contributor organization: Department of Chemistry
Date: 2017-05-28
Language: eng
Number of pages: 10
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/c7cp00624a
URI: http://hdl.handle.net/10138/309506
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 p-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 Huckels aromaticity rule. Porphyrin trimers and tetramers exhibit almost no current strength at the linker. The porphyrin moieties maintain their strong net diatropic ring current.
Subject: FREE-BASE PORPHYRIN
MAGNETICALLY INDUCED CURRENTS
TRANSITION-METAL CLUSTERS
INNER-HYDROGEN MIGRATION
NMR CHEMICAL-SHIFTS
RING CURRENTS
QUANTUM CONTRIBUTIONS
MOBIUS AROMATICITY
AB-INITIO
WORKSTATION COMPUTERS
116 Chemical sciences
114 Physical sciences
Peer reviewed: Yes
Rights: unspecified
Usage restriction: openAccess
Self-archived version: acceptedVersion


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