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Intramolecular spin alignment in photomagnetic molecular devices: a theoretical study

Ciofini, Ilaria ; Lainé, Philippe P. ; Zamboni, Marta ; Daul, Claude A. ; Marvaud, Valérie ; Adamo, Carlo

In: Chemistry - A European Journal, 2007, vol. 13, no. 19, p. 5360 - 5377

Ground- and excited-state magnetic properties of recently characterized π-conjugated photomagnetic organic molecules are analyzed by the means of density functional theory (DFT). The systems under investigation are made up of an anthracene (An) unit primarily acting as a photosensitizer (P), one or two iminonitroxyl (IN) or oxoverdazyl (OV) stable organic radical(s) as the dangling spin...