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高等学校化学研究 ›› 2006, Vol. 22 ›› Issue (5): 631-634.doi:

• Articles • 上一篇    下一篇

Theoretical Design of High-spin Organic Molecules with —·N—S— as a Spin-containing Fragment and Heterocycle as End Groups

WANG Li-min1, CHU De-qing1, ZHANG Jing-ping2 and WANG Rong-shun2   

    1. Faculty of Material and Chemical Engineering, Tianjin Polytechnic University, Tianjin 300160, P. R. China;
    2. Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • 收稿日期:2005-12-23 修回日期:1900-01-01 出版日期:2006-09-25 发布日期:2006-09-25
  • 通讯作者: WANG Li-min E-mail:wanglm326@nenu.edu.cn

Theoretical Design of High-spin Organic Molecules with —·N—S— as a Spin-containing Fragment and Heterocycle as End Groups

WANG Li-min1, CHU De-qing1, ZHANG Jing-ping2 and WANG Rong-shun2   

    1. Faculty of Material and Chemical Engineering, Tianjin Polytechnic University, Tianjin 300160, P. R. China;
    2. Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China
  • Received:2005-12-23 Revised:1900-01-01 Online:2006-09-25 Published:2006-09-25
  • Contact: WANG Li-min E-mail:wanglm326@nenu.edu.cn

Abstract: Novel stable high-spin molecules possessing three different arranging fashions were designed with —·N—S— as a spin-containing (SC) fragment, an aromatic group, such as benzene (1), pyridine (2), pyridazine (3), pyrimidine (4), pyrazine (5) or triazine (6) as end groups (EG), and phenyl as a ferromagnetic coupling(FC) unit. The effects of different EG on the spin multiplicities of the ground states and their stabilities were investigated by means of the AM1-CI approach. All the investigated molecules corresponded to the FC and possessed high-spin ground states. The spin on the two atoms of the SC fragment was not in agreement with the delocalization results in the specific stability of —·N—S—. In those molecules, the stabilities of the triplet states decreased when the distance between the atoms of central SC fragments (—N—) increased. The stabilities of the triplet states of compounds 1a-n, 1b-n and 1c-n, with heterocycles as EG were higher than those of the triplet states of those compounds with phenyl as EG. Furthermore, the stabilities of the triplet states of the compounds with pyrimidine and triazine as EG were higher than those with pyridine, pyridazine or pyrazine as EG.

Key words: Heterocycle, End group, Biradical, High-spin, AM1-CI