Ab initio current density formalism is used to investigate the response to external magnetic fields of the only knownnaturally occurring moieties which are formally anti-aromatic, i.e., dithiines. Magnetic susceptibility, nuclear shieldingconstants, and the topology of induced current densities indicate that although these molecules satisfy H€uckels rule forbeing anti-aromatic, they are not. In chiral dithiines, the multipolar expansion of the response contains non-vanishinganapole terms associated with spinning cuff current lines.
Magnetic response of dithiin molecules: is there anti-aromaticity in nature? / S., Pelloni; Faglioni, Francesco; A., Soncini; Ligabue, Andrea; Lazzeretti, Paolo. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 375:5-6(2003), pp. 583-590. [10.1016/S0009-2614(03)00917-5]
Magnetic response of dithiin molecules: is there anti-aromaticity in nature?
FAGLIONI, Francesco;LIGABUE, Andrea;LAZZERETTI, Paolo
2003
Abstract
Ab initio current density formalism is used to investigate the response to external magnetic fields of the only knownnaturally occurring moieties which are formally anti-aromatic, i.e., dithiines. Magnetic susceptibility, nuclear shieldingconstants, and the topology of induced current densities indicate that although these molecules satisfy H€uckels rule forbeing anti-aromatic, they are not. In chiral dithiines, the multipolar expansion of the response contains non-vanishinganapole terms associated with spinning cuff current lines.Pubblicazioni consigliate
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