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化学学报
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化学学报 ›› 2000, Vol. 58 ›› Issue (7): 901-903. 上一篇    下一篇

研究论文

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

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激光烧蚀CuCl~2或CuCl靶的产物与O~1或N~2共同沉积在11K的Ar基质中，在1175.0cm^-^1(O~2/Ar)和2296.3cm^-^1(N~2/Al)处观察到了新的红外吸收。通过同位素取代实验以及量子化学计算，可将1175.0cm^-^1归属为ClCu(η^2-O~2)的O－O伸缩振动，而将2296.3cm^-^1归属为ClCuNn的N－N伸缩振动。ClCu(η^2-O~2)和ClCuNN这两种新型配合物的确证，为进一步研究含O~2，N~2的过渡金属配合物提供了一种模型分子。

关键词: 氯化亚铜, 氯化铜, 激光烧蚀, 氧, 氮, 基质隔离, 红外分光光度法

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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