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

摘要

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.