Ab initio calculations of the current density induced by an external magnetic field in altan-[10,5]coronene 3 (or altan2-[10]annulene) indicate the onset of a diatropic current on the outer loop (the "perimeter"), thus in contrast to the intentional design of altan-molecules. Spectral decomposition of the current shows that the failure of the altanisation design can be expected whenever the perimeter of the altan-molecule is of nearly the same size as that of the parent molecule. Equal lengths of these two perimeters always occur in iterated altan-molecules, which contain a cycloacenic fragment. Like longer polyacenes and cycloacenes, altan2-[10]annulene 3 and altan-kekulene 2 are predicted to have an open-shell singlet ground state.

On the diatropic perimeter of iterated altan-molecules

MONACO, Guglielmo
2015-01-01

Abstract

Ab initio calculations of the current density induced by an external magnetic field in altan-[10,5]coronene 3 (or altan2-[10]annulene) indicate the onset of a diatropic current on the outer loop (the "perimeter"), thus in contrast to the intentional design of altan-molecules. Spectral decomposition of the current shows that the failure of the altanisation design can be expected whenever the perimeter of the altan-molecule is of nearly the same size as that of the parent molecule. Equal lengths of these two perimeters always occur in iterated altan-molecules, which contain a cycloacenic fragment. Like longer polyacenes and cycloacenes, altan2-[10]annulene 3 and altan-kekulene 2 are predicted to have an open-shell singlet ground state.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/4667689
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