Density functional theory prediction of enhanced photomagnetic properties of nitronyl nitroxide and imino nitroxide diradicals with substituded dihydropyrene couplers |
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| Authors: | Ali Md Ehesan Datta Sambhu N |
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| Affiliation: | Department of Chemistry, Indian Institute of Technology-Bombay, Powai, Mumbai, Maharashtra, India 400076. |
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| 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. |
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