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Guang Pu Xue Yu Guang Pu Fen Xi. 2013 Nov;33(11):3151-6.

[Study on structure, charge and spectrum for para-halogenated diphenyl ethers through density functional theory].

[Article in Chinese]

Author information

  • 1Resources and Environmental Research Academy, North China Electric Power University, Beijing 102206, China.
  • 2Resources and Environmental Research Academy, North China Electric Power University, Beijing 102206, China.


The present paper mainly researched the molecular geometry, charge distribution and spectrum vibration of diphenyl ether and its 3 kinds of para-halogenated diphenyl ethers based on density functional theory (DFT). The infrared and Raman spectrum vibration frequency for para-halogenated diphenyl ethers was calculated based on respective optimal molecular geometry with the same method which was carried out at the B3LYP/6-31(d) level, then spectrum vibration of para-halogenated diphenyl ethers was assigned in detail for the first time. Combined with charge distribution of diphenyl ether and by the nuclear magnetic resonance and Milliken charge distribution, the authors also analyzed the effect of different para-halogenated substituent on charge distribution, at last the vibration mechanism and change rule of of para-halogenated diphenyl ethers' characteristic vibrations were analyzed in the view of charge distribution innovatively. From the research we can see that the more the electronegativity of para-halogenated substituent, the bigger the atomic radius, and the longer the C-X bond, the easier they are degraded in the environment; para-halogenated substituent affected the charge distribution greatly especially to para-carbon relative to ether bond, and meta-carbon was controlled by the combination electronic effect of para-halogenated substituent and oxygen atom, meanwhile ortho-carbon didn't have distinct change; charge gap between bond atoms played significant role in the stability of bonds and vibration frequency of characteristic vibration, and the larger the electronegativity of para-halogenated substituent, the larger the vibration frequency.

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