Theoretical Study on Ferromagnetically Coupled Interaction of Copper(Ⅱ)-Imino Nitroxide Radical Compound

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (23): 2303-2307. Previous Articles Next Articles

铜(Ⅱ)氮氧自由基配合物铁磁耦合机理的理论研究

孙友敏, 刘成卜, 王若曦

山东大学理论化学研究所, 济南, 250100

投稿日期:2004-02-23 修回日期:2004-08-10 发布日期:2014-02-17
通讯作者: 刘成卜,E-mail:cbliu@sdu.edu.cn;Tel:0531-8361398;Fax:0531-8564464. E-mail:cbliu@sdu.edu.cn
基金资助:
国家自然科学基金(Nos.20133020,20373033)和山东省自然科学基金(No.Y2002B02)资助项目.

Theoretical Study on Ferromagnetically Coupled Interaction of Copper(Ⅱ)-Imino Nitroxide Radical Compound

SUN You-Min, LIU Cheng-Bu, WANG Ruo-Xi

Institute of Theoretical Chemistry, Shandong University, Jina 250100

Received:2004-02-23 Revised:2004-08-10 Published:2014-02-17

Abstract

DFT-BS calculations were performed on the imino nitroxide diradical and copper(Ⅱ)-diradical compound to obtain the J values.The results show that the coupled interaction between imino nitroxide diradical and copper(Ⅱ) is ferromagnetical.The orbital analysis shows that the fairly strong ferromagnetic interaction in copper(Ⅱ)-diradical compound is operative due to the orthogonality of the Cu(Ⅱ) d _x²-y² orbital with imino nitroxide π^* orbital.The spin density population shows that the electron transfer takes place from the Cu(Ⅱ) ion to imino nitroxide, which is important in the mechanism of exchange interaction in Cu(Ⅱ)-radical system.

Key words: imino nitroxide biradical, copper(Ⅱ)-imino nitroxide radical complex, ferromagnetically coupled interaction, density functional theory

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SUN You-Min, LIU Cheng-Bu, WANG Ruo-Xi. Theoretical Study on Ferromagnetically Coupled Interaction of Copper(Ⅱ)-Imino Nitroxide Radical Compound[J]. Acta Chimica Sinica, 2004, 62(23): 2303-2307.

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铜(Ⅱ)氮氧自由基配合物铁磁耦合机理的理论研究

Theoretical Study on Ferromagnetically Coupled Interaction of Copper(Ⅱ)-Imino Nitroxide Radical Compound

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