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

Fliegl, Heike; Dimitrova, Maria; Berger, Raphael J. F.; Sundholm, Dage

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.


Verlagsausgabe §
DOI: 10.5445/IR/1000142138
Veröffentlicht am 20.01.2022
Originalveröffentlichung
DOI: 10.3390/chemistry3030072
Scopus
Zitationen: 5
Dimensions
Zitationen: 6
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2021
Sprache Englisch
Identifikator ISSN: 2624-8549
KITopen-ID: 1000142138
HGF-Programm 43.31.01 (POF IV, LK 01) Multifunctionality Molecular Design & Material Architecture
Erschienen in Chemistry
Verlag MDPI
Band 3
Heft 3
Seiten 1005–1021
Vorab online veröffentlicht am 05.09.2021
Schlagwörter magnetically induced current densities; London orbitals; gauge-including atomic orbitals; nuclear magnetic shielding constants
Nachgewiesen in Dimensions
Scopus
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