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...

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Hlavní autor:	Rajaa Khedir Al-Yasari
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	Academy of Sciences of Moldova, Institute of Chemistry 2016-06-01
Edice:	Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
Témata:	DFT calculation electronic properties IR and NMR spectra biphenyl molecule
On-line přístup:	http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold201611(1)_61-68_Al-Yasari.pdf
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