Proceedings of the 2016 International Conference on Artificial Intelligence and Engineering Applications

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

Authors
Long Jiang, Yue Guo, Qing Li
Corresponding Author
Long Jiang
Available Online November 2016.
DOI
https://doi.org/10.2991/aiea-16.2016.84How to use a DOI?
Keywords
Time-dependent density functional method; para-halogenated diphenyl ethers; ground state molecule activity; UV spectrum; electron transition.
Abstract

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.

Copyright
© 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/).

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Volume Title
Proceedings of the 2016 International Conference on Artificial Intelligence and Engineering Applications
Series
Advances in Computer Science Research
Publication Date
November 2016
ISBN
978-94-6252-270-1
ISSN
2352-538X
DOI
https://doi.org/10.2991/aiea-16.2016.84How to use a DOI?
Copyright
© 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  - https://doi.org/10.2991/aiea-16.2016.84
ID  - Jiang2016/11
ER  -