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

Show full item record



Permalink

http://hdl.handle.net/10138/334222

Citation

Fliegl, H.; Dimitrova, M.; Berger, R.J.F.; Sundholm, D. Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids. Chemistry 2021, 3, 1005-1021.

Title: Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids
Author: Fliegl, Heike; Dimitrova, Maria; Berger, Raphael J. F.; Sundholm, Dage
Publisher: Multidisciplinary Digital Publishing Institute
Date: 2021-09-05
URI: http://hdl.handle.net/10138/334222
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 <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mn>1</mn></msup></semantics></math></inline-formula>H 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.


Files in this item

Total number of downloads: Loading...

Files Size Format View
chemistry-03-00072-v2.pdf 25.60Mb PDF View/Open

This item appears in the following Collection(s)

Show full item record