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Taking diphenyl ether (DE) as the reference, this paper has calculated the ground state orbital energy of DE and other 9 para-halogenated diphenyl ethers via the Gaussian 09 software to discuss the molecule activity on the ground state from views of the gain/lost electron abilities and transition. Then, the time-dependent density functional theory (TD-DFT) at the same level was used to calculate the ultraviolet spectra of them. From obtained conclusions above, the effects on the UV spectrum (ground-excited state electron transition) and the ground state abilities of the introduction of different halogen substituents for para-halogenated diphenyl ethers were explored. Results show that: DE is most vulnerable to electrophilic substances in the ground state, meanwhile, CDE-15 and BDE-15 are vulnerable to nucleophilic substances to lose electrons; the introduced para-halogen substituent can reduce the energy gap of DE, the increasing atomic volume of substituents always increases the maximum absorption wavelength and absorption intensity of DE.

Molecule Activity Analysis in Ground State of para-Halogenated Diphenyl Ethers Based on DFT Calculation