Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids

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http://hdl.handle.net/10138/334126

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Fliegel , H , Dimitrova , M , Berger , R J F & Sundholm , D 2021 , ' Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids ' , Chemistry , vol. 2021 , no. 3 , pp. 1005-1021 . https://doi.org/10.3390/chemistry3030072

Title: Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids
Author: Fliegel, Helke; Dimitrova, Maria; Berger, Raphael J. F.; Sundholm, Dage
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Doctoral Programme in Chemistry and Molecular Sciences
Date: 2021-09-05
Language: eng
Number of pages: 17
Belongs to series: Chemistry
ISSN: 2624-8549
URI: http://hdl.handle.net/10138/334126
Abstract: A recently developed methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities is used for studying spatial contributions including ring-current contributions to 1H nuclear magnetic resonance (NMR) chemical shifts of aromatic and anti-aromatic free-base porphyrinoids. Our approach allows a visual inspection of the spatial origin of the positive (shielding) and negative (deshielding) contributions to the nuclear magnetic shielding constants. Diatropic and paratropic current-density fluxes yield both shielding and deshielding contributions implying that not merely the tropicity of the current density determines whether the contribution has a shielding or deshielding character. Instead the shielding or deshielding contribution is determined by the direction of the current-density flux with respect to the studied nucleus.
Subject: 116 Chemical sciences
magnetically induced current densities
London orbitals
gauge-including atomic orbitals
nuclear magnetic shielding constants
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