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Chemical Research in Chinese Universities ›› 2012, Vol. 28 ›› Issue (6): 1066-1069.

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1D Ferromagnetic Interaction of 2-Iodo Nitronyl Nitroxide Radical Confirmed by Spin Density Calculation

LIU Zhi-liang, SONG Ye, DU Chun-fang   

  1. College of Chemistry and Chemical Engineering, Inner Mongolia University, Hohhot 010021, P. R. China
  • Received:2012-02-13 Revised:2012-03-28 Online:2012-11-25 Published:2012-11-09
  • Contact: LIU Zhi-liang E-mail:cezlliu@imu.edu.cn
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.21061009).

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Abstract:

A supramolecular 1D ferromagnetic system was studied experimentally as well as theoretically. Hybrid density functional theory(DFT) calculations were based on the X-ray analysis. The results of DFT calculations and McConnell mechanism have contributed to the understanding of the factors governing the exchange coupling of magnetism in the crystal packing. Both the experimental evidence and theoretical calculation indicate that spin density in 2-iodo nitronyl nitroxide(INN) radicals confirms 1D ferromagnetic chain with inter-chain antiferromagnetic interaction.

Key words: Supramolecular chemistry, Density functional theory calculation, Spin density, Ferromagnetic chain