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

Chem. J. Chinese Universities ›› 1992, Vol. 13 ›› Issue (8): 1095.

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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

Department of Chemistry, Jilin University, Changchun, 130023

Received:1991-08-21 Online:1992-08-24 Published:1992-08-24

Abstract

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 π_d→σ_p-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, π_d(M)→σ_p-s(M) transition, INDO/CI

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ZHENG Zhi-Ren, LI Zhi-Ru, LI Qian-Shu, LI Jun, FENG Ji-Kang . A Study of Spectra of Mo₂I₄(NCR)₄ with Metal-Metal Multiple Bonds[J]. Chem. J. Chinese Universities, 1992, 13(8): 1095.

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

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