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Magnetic Response of Aromatic Rings Under Rotation: Aromatic Shielding Cone of Benzene Upon Different Orientations of
A G Papadopoulos1, N D Charistos1, A Muñoz-Castro2,3
1Aristotle University of Thessaloniki, Department of Chemistry, Laboratory of Applied Quantum Chemistry, Thessaloniki, 54 124, Greece.
Abstract:
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.