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Chem. J. Chinese Universities ›› 2009, Vol. 30 ›› Issue (10): 2065.

• Articles • Previous Articles     Next Articles

Theory Studies of 5,7′-(Iminomethyl)-bis-8-hydroxyquinoline and Its Metal-organic Complexes via DFT, NBO and AIM

LI Zhi-Feng1*, ZHU Yuan-Cheng1, LÜ Ling-Ling1, LI Hong-Yu1, KANG Jing-Wan2   

  1. 1. College of Life Science and Chemistry, Tianshui Normal University, Tianshui 741001, China;
    2. Department of Chemistry, Northwest Normal University, Lanzhou 730070, China
  • Received:2008-03-26 Online:2009-10-10 Published:2009-10-10
  • Contact: LI Zhi-Feng. E-mail: zflitsnu@163.com
  • Supported by:

    甘肃省教育厅科研基金(批准号: 0708-11)和天水师范学院“青蓝”人才工程项目基金资助.

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Abstract:

The structures of 5,7′-(iminomethyl)-bis-8-hydroxyquinoline(5,7′-iminomethylq2) and its metal-organic complexes M(5,7′-iminomethylq2)2(M=Zn, Mg, Be) were optimized at B3LYP/6-31G level. The absorption spectra based on the above structure were obtained by the time-dependent density functional theory TD-B3LYP with the 6-31G basis set. At the same time, dihydrogen bond in 5,7′-iminomethylq2 and M(5,7′-iminomethylq2)2 were studied with NBO and AIM analysis. The calculated results of absorption spectrum for 5,7′-iminomethylq2 has good agreement with the experimental data. All complexes are excellent electrontransporting materials, absorption spectrum wave bands of which can be tuned little by different metals on the ligand of 5,7′-(iminomethyl)-bis-8-hydroxyquinoline anion. The absorption of M(5,7′-iminomethylq2)2 have a substance red shift compared with that of 5,7′-iminomethylq2. There are also hydrogen bonds in the molecules, which make the molecules more stable.

Key words: Bis(8-hydroxyquinolinolinato) derivative; Hydrogen bond; NBO; AIM; Time-dependent density fonctional theory; Spectrum

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