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CrystEngComm

Design and understanding of solid-state and crystalline materials



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CrystEngComm, 2002, 4, 59 - 63, DOI: 10.1039/b200847e

2-(3,5-Difluorophenyl)nitronylnitroxide: testing spin-overlap structure–property relationships for interelectronic exchange

Burak Esat, Paul M. Lahti, Michel Julier and Fernando Palacio

A detailed crystal structure analysis for 2-(3,5-difluorophenyl)nitronylnitroxide (F2PhNN) elucidates the major exchange interactions that control the previously reported magnetic behavior of this radical (Y. Hosokoshi et al., Physica B, 1994, 201, 497). The relationship between crystal structure and magnetic behavior can be interpreted in terms of overlap between sites of opposite spin density, due to the isolation of spin orbital overlap interactions in one type of dimer in this crystal lattice. Density functional computations of model dimers are consistent with analysis based on spin orbital overlap in F2PhNN.