Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (11): 2284.

• Articles • Previous Articles     Next Articles

Theoretical Studies of Electronic Structures and Spectroscopic Properties of [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt)

LI Ming-Xia1,2, ZHOU Xin1, ZHANG Hong-Xing1*, FU Hong-Gang2, SUN Chia-Chung1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education of the People′s Republic of China, Heilongjiang University, Harbin 150080, China
  • Received:2007-04-25 Online:2009-11-10 Published:2009-11-10
  • Contact: ZHANG Hong-Xing. E-mail: zhanghx@mail.jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20173021, 20333050, 20573042)资助.

Abstract:

Ruthenium(Ⅵ) nitrido complexes and osmium(Ⅵ) nitride complexes [M(N)X2]-(M=Ru, Os; X=S2C6H4, mnt) were investigated theoretically to explore their electronic structures and spectroscopic properties. The ground-state geometry structures of complexes 14 were optimized by the DFT method(B3LYP). The calculated geometry parameters are in agreement with experimental values. Absorption spectra for complexes 14 in CH3CN solution are predicted at the TD-DFT/B3LYP level. The solvent effects are seriously considered using the conductor-like polarizable continuum model(CPCM). For complexes 14, in CH3CN solution, the low-energy absorptions have a mixed LMCT/LLCT character, while the high-energy absorptions are attributed to the ILCT/LLCT.

Key words: Ru(Ⅵ) nitride complex; Os(Ⅵ) nitride complex; Absorption spectrum; Density functional theory; Time-dependent density functional theory

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