Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (7): 901-903. Previous Articles     Next Articles

Original Articles

ClCu(η^2-O~2)与ClCuNN分子的基质隔离红外光谱和 理论研究

周鸣飞;张鲁凝;陈末华;秦启宗   

  1. 复旦大学激光化学研究所.上海(200433)
  • 发布日期:2000-07-15

Matrix isolation FT-IR spectroscopic and DFT studies on ClCu(η^2- O~2) and ClCuNN

Zhou Mingfei;Zhang Luning;Chen Mohua;Qin Qizong   

  1. Fudan Univ, Inst Laser Chem.Shanghai(200433)
  • Published:2000-07-15

The ClCu(η^2-O~2) and ClCuNN complexes have been isolated by codeposition of laser ablated CuCl~2 or CuCl targets with O~2/Ar or N~2/Ar mixtures at 11K. Based on isotopic substituted experiments and DFT calculations, infrared absorptions at 1175.0cm^-^1 and 2296.3cm^- ^1 are assigned to O-O stretching mode of ClCu(η^2-O~2) and N-N stretching mode of ClCuNN, respectively. Theoretical calculations predicted ClCu(η^2-O~2) to be of C~2~v symmetry with a ^3B~1 ground state, and its dissociation energy with respect to CuCl + O~2 is estimated to be 52.3kJ/mol. For ClCuNN, it was found to be a linear molecule with a^1∑^+ ground state, and its dissociation energy is 85.3kJ/mol with respect to CuCl and N~2.

Key words: CUPROUS CHLORIDE, COPPER CHLORIDE, OXYGEN, NITROGEN, INFRARED SPECTROPHOTOMETRY

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