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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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Autor principal: Rajaa Khedir Al-Yasari
Formato: Artigo
Idioma:Inglês
Publicado em: Academy of Sciences of Moldova, Institute of Chemistry 2016-06-01
Colecção:Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry
Assuntos:
DFT calculation
electronic properties
IR and NMR spectra
biphenyl molecule
Acesso em linha:http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold201611(1)_61-68_Al-Yasari.pdf
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