高等学校化学学报

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (8): 1095.

• 论文 • 上一篇    下一篇

含金属-金属多重键原子簇化合物Mo2I4(NCR)4体系光谱研究

郑植仁, 李志儒, 李前树, 李君, 封继康   

  1. 吉林大学物理系, 长春, 130023
  • 收稿日期:1991-08-21 出版日期:1992-08-24 发布日期:1992-08-24
  • 通讯作者: 李志儒
  • 基金资助:

    国家自然科学基金

A Study of Spectra of Mo2I4(NCR)4 with Metal-Metal Multiple Bonds

ZHENG Zhi-Ren, LI Zhi-Ru, LI Qian-Shu, LI Jun, FENG Ji-Kang   

  1. Department of Chemistry, Jilin University, Changchun, 130023
  • Received:1991-08-21 Online:1992-08-24 Published:1992-08-24

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摘要： 使用INDO/CI程序计算了含金属—金属多重键的钼原子簇化合物Mo2I4(NCR)4(R=Me,Et,Ph)体系的电子光谱,所得波数及强度与实验符合.在谱带指认分析中,除看到已知的δd→δd*跃迁外,还看到了新的金属多重键具有的πd→σp-s(M)跃迁.说明R=Me,Et,Ph次序变化的取代基效应引起的体系第一吸收带红移.对Mo≡Mo键的性质也进行了讨论.

关键词: Mo2I4(NCR)4光谱, Mo&equiv, Mo键, &pi, d&rarr, &sigma, p-s(M)跃迁, INDO/CI

Abstract: The electronic spectra of the cluster compounds,Mo2I4(NCR)4(R=Me,Et,Ph),with Mo≡Mo bond have been calculated by means of ZINDOdNDO/Cl) program.The wave numbers and the intensity obtained by the calculation are in agreement with the experimental values.In particular,the πd→σp-s(M) transition of the metal-metal multiple bond is found by analy-ing the states and molecular orbitals.In addition,the red shift of band Iof the system with R=Me,Et,Ph and the nature of Mo≡Mo bond are analysed.

Key words: Mo2I4(NCR)4 spectra, Mo≡, Mo bond, πd(M)→σp-s(M) transition, INDO/CI

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