Institute of Chemistry of the Academy of Sciences of Moldova
Larisa Postolachi
chemjm_correspondence@yahoo.com
mEDRA
20161225
07
10.19261/cjm.2016.11(1).08
http://www.cjm.asm.md/sites/default/files/article_files/ChemJMold201611(1)_61-68_Al-Yasari.pdf
Institute of Chemistry of the Academy of Sciences of Moldova
mEDRA
01
Chemistry Journal of Moldova
05
ChemJMold
01
Institute of Chemistry of the Academy of Sciences of Moldova
MD
07
1857-1727
JB
07
2345-1688
JD
11
1
June 2016
01
201606
8
11
61
68
8
01
Studies of the Substitution Effects on the Electronic Properties for Biphenyl and Derivative Molecules by Using DFT Method
1
A01
Rajaa Khedir Al-Yasari
Al-Yasari, Rajaa Khedir
Rajaa Khedir
Al-Yasari
01
eng
20
DFT calculation; electronic properties; IR and NMR spectra; biphenyl molecule
01
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 and the 3-21G basis set, as well as the optimization structure. The calculated values of HOMO and LUMO energies, as well as predicted by ChemBioDraw program 1H and 13C NMR spectra for the studied compounds are in a good agreement with experimental data.
201606
2016
Institute of Chemistry of the Academy of Sciences of Moldova
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