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- W1812846986 abstract "Ab initio calculations of the current density induced by an external magnetic field in altan-[10,5]coronene 3 (or altan(2)-[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, altan(2)-[10]annulene 3 and altan-kekulene 2 are predicted to have an open-shell singlet ground state." @default.
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- W1812846986 date "2015-01-01" @default.
- W1812846986 modified "2023-09-24" @default.
- W1812846986 title "On the diatropic perimeter of iterated altan-molecules" @default.
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- W1812846986 doi "https://doi.org/10.1039/c5cp05520b" @default.
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