Understanding the ring current effects on magnetic shielding of hydrogen and carbon nuclei in naphthalene and anthracene

Journal of Computational Chemistry
Inmaculada Garíca CuestaPaolo Lazzeretti

Abstract

The local response to an external magnetic field normal to the molecular plane of naphthalene and anthracene was investigated via current density and magnetic shielding density maps. The Biot-Savart law shows that the deshielding caused by pi-ring currents in naphthalene is stronger for alpha- than for beta-protons due to geometrical factors. The shielding tensor of the carbon nuclei in both molecules is strongly anisotropic and its out-of-plane component determines the up-field chemical shift of (13)C in nuclear magnetic resonance spectra. The pi-ring currents flowing beyond the C-skeleton in front of a probe carbon nucleus, and on remote parts of the molecular perimeter, yield positive contributions to the out-of-plane component of carbon shielding as big as approximately 10-15% of the total values. Near Hartree-Fock estimates of magnetizability and magnetic shielding at the nuclei fully consistent with the current model are reported.

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Citations

Sep 8, 2015·Physical Chemistry Chemical Physics : PCCP·Inmaculada García CuestaAlfredo M Sánchez de Merás
Jan 25, 2019·Physical Chemistry Chemical Physics : PCCP·Guillaume AckePatrick Bultinck
May 22, 2009·Physical Chemistry Chemical Physics : PCCP·Inmaculada García CuestaAlfredo M J Sánchez de Merás
Apr 21, 2020·Physical Chemistry Chemical Physics : PCCP·Nickolas D Charistos, Alvaro Muñoz-Castro
Jul 23, 2014·Journal of Computational Chemistry·Stefano Pelloni, Inmaculada García Cuesta
Mar 10, 2019·The Journal of Chemical Physics·S Sturniolo, J R Yates
May 17, 2019·The Journal of Chemical Physics·Paolo Lazzeretti
Aug 24, 2017·Journal of Computational Chemistry·Nickolas D CharistosMichael P Sigalas
Nov 4, 2017·Journal of Computational Chemistry·Guillaume AckePatrick Bultinck
Oct 23, 2020·Chemistry : a European Journal·Dandan ChenMiquel Solà
Jul 14, 2009·Journal of Chemical Theory and Computation·Inmaculada García CuestaPaolo Lazzeretti

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