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Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of the Magnetic Field
Author(s) -
Papadopoulos A. G.,
Charistos N. D.,
MuñozCastro A.
Publication year - 2017
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201700279
Subject(s) - electromagnetic shielding , benzene , magnetic field , aromaticity , rotation (mathematics) , orientation (vector space) , ring (chemistry) , shielding effect , cone (formal languages) , chemistry , molecular physics , nuclear magnetic resonance , materials science , chemical physics , condensed matter physics , physics , molecule , geometry , composite material , organic chemistry , mathematics , algorithm , quantum mechanics , computer science
The induced shielding cone is one of the most characteristic aspects of aromatic species. Herein, we explore its behavior under different orientations of the applied magnetic field by evaluating the overall and dissected π‐ and σ‐electron contributions. Our results shed light onto the orientation dependence behavior of the shielding cone, unraveling a characteristic pattern upon rotation of the aromatic ring. This pattern decreases the long range of the magnetic response, such that it resembles the behavior under constant molecular tumbling in solution.