Citation: Jie REN, Hai Yan WEI, Qi Hua ZHAO, Zhi Da CHEN. Theoretical Studies on the Spin Exchange Interaction in Copper(II) Complexes Coordinated with Nitronyl Nitroxide[J]. Chinese Chemical Letters, ;2003, 14(12): 1313-1316. shu

Theoretical Studies on the Spin Exchange Interaction in Copper(II) Complexes Coordinated with Nitronyl Nitroxide

Jie REN ^1, ,
Hai Yan WEI ¹ ,
Qi Hua ZHAO ^1,2 ,
Zhi Da CHEN ¹

1.
State Key Laboratory of Rear Earth Materials Chemistry and Applications, Department of Chemistry, Peking University, Beijing 100871;
2.
Department of Chemistry, Yunnan University, Kunming 650091

Received Date: 20 November 2002

Fund Project: This project is supported by the National Natural Science Foundation of China (Grants 20273005, 20023005) and State Key Project of Fundamental Research of China (Grant G1998061305).

Nitronyl nitroxide radical 1, NIT (4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazolyl-1-oxyl-3-oxide) and copper(II) chloride complexes with nitronyl nitroxide 2,[Cu(NITPh)₂Cl₂] (NITPh=2-phenyl-4,4,5,5-tetramethyl-imidazoline-1-oxyl-3-oxide) were studied with density functional theory (DFT). The magnetic orbital analysis reveals that the antiferromagnetic coupling for complex 2 is due to the antibonding σ^*-orbital overlap between d_x²-y² (Cu) and π^* (NO) orbitals. Also, spin population and atomic charge distribution analysis suggest that for AFS of complex 2 the antiferromagnetic coupling between the radical ligands and the copper(II) ion originates from the spin delocalization induced by the α electron transfer from π^*(NO) to d_x²-y² (Cu) orbital.
- Density functional theory,
- spin exchange coupling,
- copper-radical complex
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