Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids

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...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-08, Vol.23 (31), p.16629-16634
Main Authors: Rauhalahti, Markus, Sundholm, Dage, Johansson, Mikael P
Format: Article
Language:English
Subjects:
Cartesian coordinates
Current density
Mathematical analysis
Molecular structure
Naphthalene
NMR
Nuclear magnetic resonance
Pi-electrons
Porphyrins
Quantum chemistry
Quinoline
Ring currents
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Summary: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 π-electrons, with no contributions from 18-electron pathways. 18 or 22 π? 8 × 22! Quantum chemical calculations reveal the complex ring-current pathways of a new class of heteroporphyrinoids.
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp02381k