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高等学校化学研究 ›› 1999, Vol. 15 ›› Issue (4): 337-342.

• Articles • 上一篇    下一篇

A Rule to Design High Spin Molecules with Hetero-spin Centers

ZHANG Jing-ping1, YANG Guang-hui2, WANG Rong-shun1, WANG Li-xiang3   

  1. 1. Department of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
    2. Institute of TheoreticalChemistry, Jilin University, Changchun 130023, P. R. China;
    3. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China
  • 收稿日期:1998-12-13 出版日期:1999-12-24 发布日期:2011-08-17
  • 通讯作者: ZHANG Jing-ping
  • 基金资助:

    Supported by the National Natural Science Foundation of China and Hundreds of Talents Programat Chinese Academy of Sciences(1996).

A Rule to Design High Spin Molecules with Hetero-spin Centers

ZHANG Jing-ping1, YANG Guang-hui2, WANG Rong-shun1, WANG Li-xiang3   

  1. 1. Department of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
    2. Institute of TheoreticalChemistry, Jilin University, Changchun 130023, P. R. China;
    3. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China
  • Received:1998-12-13 Online:1999-12-24 Published:2011-08-17
  • Supported by:

    Supported by the National Natural Science Foundation of China and Hundreds of Talents Programat Chinese Academy of Sciences(1996).

PDF (PC)

摘要： The series of biradicals with m phenylene coupling unit and hetero-spin centers were calculated compared with those possessing homo-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

关键词: AM1-CI, Hetero-spin center, Biradical, High-spin molecule

Abstract: The series of biradicals with m phenylene coupling unit and hetero-spin centers were calculated compared with those possessing homo-spin centers using AM1-CI method. A simple rule was proposed to design high spin molecules with ferromagnetic coupling unit and hetero-spin centers. Two neutral (or charged) hetero spin centers resulted in high spin ground state, one neutral and another charged hetero-spin centers correspond to low spin ground state. The latter was ascribed to the huge splitting of two partially occupied molecular orbitals.

Key words: AM1-CI, Hetero-spin center, Biradical, High-spin molecule