Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids

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Rauhalahti , M , Sundholm , D & Johansson , M P 2021 , ' Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids ' , Physical Chemistry Chemical Physics , vol. 23 , no. 31 , pp. 16629-16634 . https://doi.org/10.1039/d1cp02381k

Title: Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids
Author: Rauhalahti, Markus; Sundholm, Dage; Johansson, Mikael P.
Contributor: University of Helsinki, Doctoral Programme in Chemistry and Molecular Sciences
University of Helsinki, Department of Chemistry
University of Helsinki, Helsinki Institute of Sustainability Science (HELSUS)
Date: 2021-08-21
Language: eng
Number of pages: 6
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
URI: http://hdl.handle.net/10138/333400
Abstract: The magnetically induced current density of an intriguing naphthalene-fused heteroporphyrin has been studied, using the quantum-chemical, gauge-including magnetically induced currents (GIMIC) method. The ring-current strengths and current-density pathways for the heteroporphyrin, its Pd complex, and the analogous quinoline-fused heteroporphyrin provide detailed information about their aromatic properties. The three porphyrinoids have similar current-density pathways and are almost as aromatic as free-base porphyrin. Notably, we show that the global ring current makes a branch at three specific points. Thus, the global current is composed of a total of eight pathways that include 22 pi-electrons, with no contributions from 18-electron pathways.
Subject: 116 Chemical sciences
INDEPENDENT CHEMICAL-SHIFTS
AUXILIARY BASIS-SETS
GAUSSIAN-BASIS SETS
AROMATIC PATHWAYS
RESONANCE-SPECTROSCOPY
CORRELATION-ENERGY
PORPHYRINS
CHARACTER
ATOMS
MAGNETIZABILITIES
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