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EnglishShielding-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.
| Titolo: | Ring-current signatures in shielding-density maps | |
| Autori: | ||
| Data di pubblicazione: | 2005 | |
| Rivista: | ||
| 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. | |
| Handle: | http://hdl.handle.net/11386/1058338 | |
| Appare nelle tipologie: | 1.1.2 Articolo su rivista con ISSN |
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