Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (06): 549 -552.doi: 10.3866/PKU.WHXB20030614

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Density Functional Theory Study on Phenolato-bridged CuⅡ-CoⅡ Heterobinuclear Complex

Zhang Jing-Lai;Miao Ti-Fang;Tao Ruo-Jie;Zang Shuang-Quan;Tian An-Min   

  1. Chemistry and Chemical Engineering College of Henan University,Kaifeng 475001; Deparment of Chemistry,Sichuan University,Chengdu 610064
  • Received:2002-10-21 Revised:2003-01-15 Published:2003-06-15
  • Contact: Zhang Jing-Lai

Abstract: The phenolato-bridged CuⅡ-CoⅡ heterobinuclear complex ,CuCo(TS)(H2O) has been studied with density functional theory(DFT) calculations at ROB3LYP/SDD//ROB3LYP/LanL2MB level ,the equilibrium geometries in singlet and triplet configurations of the complex were optimized and the harmonic vibrational frequencies were calculated .The results show that the triplet electronic configuration of the complex is more stable than the singlet one.The spin populations of electrons are predominantly located on the Co(6) atom and its neighbours,no population is found on the Cu(1) atom.There is a strong effect of spin delocalization in the complex.The frontier orbits are mainly composed of d-like orbits of Co(6)atom and p-like orbits of the ligand.The frontier orbits of this constitution favors the electron transfer between Co(6)atom and the ligand.These results are in good agreement with the results obtained from experiment.

Key words: Heterobinuclear complex, Density functional theory, Spin population,  Molecular magnetism