STUDIES OF THE SUBSTITUTION EFFECTS ON THE ELECTRONIC PROPERTIES FOR BIPHENYL AND DERIVATIVE MOLECULES BY USING DFT METHOD
DFT method has been carried out to study the substitution effects of NO2 group on the electronic (ionization potential, electron affinity, electronegativity, hardness, softness and electrophilicity index) and IR spectral properties of biphenyl and derivative molecules by using the B3LYP functional a...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Academy of Sciences of Moldova, Institute of Chemistry
2016-06-01
|
| Series: | Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry |
| Subjects: | |
| Online Access: | http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold201611(1)_61-68_Al-Yasari.pdf |