title: Density functional theory prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituded dihydropyrene couplers.
abstract: We predict the photoswitching magnetic properties of four substituted dihydropyrenes from density functional broken-symmetry calculations. The magnetic exchange coupling constants differ up to 9.44 cm(-1). The intramolecular exchange interactions are ferromagnetic in nature. The calculated coupling constants are much larger than those reported earlier for photomagnetic organic molecules.
authors.affiliation: Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai, Maharashtra, India 400076.
authors.forename: Md Ehesan
authors.initials: ME
authors.lastname: Ali
authors.forename: Sambhu N
authors.initials: SN
authors.lastname: Datta
mesh_terms: D003497:Cyclic N-Oxides / Q000737:chemistry* / Q000528:radiation effects; D005609:Free Radicals / Q000737:chemistry / Q000528:radiation effects; D008027:Light; D008280:Magnetics; D008956:Models, Chemical; D008968:Molecular Conformation; D009589:Nitrogen Oxides / Q000737:chemistry*; D010777:Photochemistry; D011721:Pyrenes / Q000737:chemistry*; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D003497:Cyclic N-Oxides; D005609:Free Radicals; D009589:Nitrogen Oxides; D011721:Pyrenes; C039900:nitroxyl