CRCU

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (2): 196-200.

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Theoretical Studies on Electronic Spectrum Property of 2-(2-Hydroxyphenyl) pyridine Via Time-dependence Density Functional Theory Method

DUAN Hong-xia1, SU Zhong-min1,2, KAN Yu-he1, ZHU Dong-xia1, LIAO Yi1, WANG Yue2   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
    2. Institute of Theoretical Chemistry, Key Laboratory for Supramolecular Structure and Spectroscopy, Jilin University, Changchun 130023, P. R. China
  • Received:2002-02-04 Online:2003-04-24 Published:2011-08-06
  • Supported by:

    Supported by the Excellent Young Teachers Program of MOE, Trans-century Programme Foundation for the Talents by the State Education Ministry and Excellent Youth Foundation of Jilin Province.

PDF (PC)

Abstract: The geometrical structures of 2-(2-hydroxyphenyl) pyridine(PP) and its protonation states were optimized by means of the B3LYP/6-31G(d) method. For all the selected systems, the existence of H-bond is in favor of the stability of the systems. On the basis of the optimized geometrical structures, their electronic spectrum properties were studied by time-dependent density functional theory(TD-DFT) methosd via a hybrid function of B3LYP and 6-31G(d) basis set. The TD-DFT calculation result predicts the absorption spectrum of PP at 324 nm(3.82 eV), which is in very good agreement with the experimental value of 322 nm(3.85 eV) determined in solvent chloroform. The absorption spectra of the two protonation states both exert a red shift in various pH media.

Key words: TD-DFT, 2-(2-Hydroxyphenyl)pyridine, Electronic spectrum, Protonation state, H-bond