Molecule Activity Analysis in Ground State of para-Halogenated Diphenyl Ethers Based on DFT Calculation
- 10.2991/aiea-16.2016.84How to use a DOI?
- Time-dependent density functional method; para-halogenated diphenyl ethers; ground state molecule activity; UV spectrum; electron transition.
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.
- © 2016, the Authors. Published by Atlantis Press.
- Open Access
- This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).
Cite this article
TY - CONF AU - Long Jiang AU - Yue Guo AU - Qing Li PY - 2016/11 DA - 2016/11 TI - Molecule Activity Analysis in Ground State of para-Halogenated Diphenyl Ethers Based on DFT Calculation BT - Proceedings of the 2016 International Conference on Artificial Intelligence and Engineering Applications PB - Atlantis Press SP - 468 EP - 471 SN - 2352-538X UR - https://doi.org/10.2991/aiea-16.2016.84 DO - 10.2991/aiea-16.2016.84 ID - Jiang2016/11 ER -