Abstract
In order to investigate the ferromagnetic interaction in the 3′, 5′-dihydroxyphenyl nitronyl nitroxide (RSNN), semiempirical and ab initio molecular orbital calculations were carried out for several pair models of RSNN molecules extracted from the X-ray crystal structure. It was shown that the effective exchange interaction (J ab ) for the nearest neighbor pair is ferromagnetic in accordance with the experimental results. For the pairs related with the double hydrogen bonds, the sign of the calculated J ab values mainly corresponds with the experimental result, however partialy conflict. The hydroxyl groups contribute to the magnetic interaction in the RSNN crystal.
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