Shielding-density functions interpret nuclear magnetic shieldings point-wise, through the Biot–Savart law. For aromatic, antiaromatic, and non-aromatic p-systems (benzene, cyclooctatetraene, borazine), the characteristic pattern of current density leads to a distinctive map for the p-contribution to the perpendicular components of 1H shielding-density. Hence, global and localised currents have distinguishable signatures, dependent on separation between outward and return circulations in the current–density map. Aromatic, diatropic p-current produces an intense deshielding ipso spike, weakly cancelled by a remote shielding ridge; paratropic anti-aromatic p-current inverts these features; localised p-currents produce cancelling shielding/deshielding spikes. Ringcurrents also contribute characteristically to out-of-plane carbon shieldings.

Ring-current signatures in shielding-density maps

ZANASI, Riccardo
2005

Abstract

Shielding-density functions interpret nuclear magnetic shieldings point-wise, through the Biot–Savart law. For aromatic, antiaromatic, and non-aromatic p-systems (benzene, cyclooctatetraene, borazine), the characteristic pattern of current density leads to a distinctive map for the p-contribution to the perpendicular components of 1H shielding-density. Hence, global and localised currents have distinguishable signatures, dependent on separation between outward and return circulations in the current–density map. Aromatic, diatropic p-current produces an intense deshielding ipso spike, weakly cancelled by a remote shielding ridge; paratropic anti-aromatic p-current inverts these features; localised p-currents produce cancelling shielding/deshielding spikes. Ringcurrents also contribute characteristically to out-of-plane carbon shieldings.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11386/1058338
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