Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method
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AL-YASARI, Rajaa Khedir. Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method. In: Chemistry Journal of Moldova. 2016, nr. 1(11), pp. 61-68. ISSN 1857-1727.
10.19261/cjm.2016.11(1).08
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Chemistry Journal of Moldova
Numărul 1(11) / 2016 / ISSN 1857-1727 /ISSNe 2345-1688

Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method
DOI: https://doi.org/10.19261/cjm.2016.11(1).08
CZU: 54:577+544

Pag. 61-68

Al-Yasari Rajaa Khedir
 
University of Karbala, College of Science, Physics Department, Karbala
 
Proiect:
INTAS Interface generating toolkit for symbolic computation systems
 
Disponibil în IBN: 11 iulie 2016


Rezumat

DFT method has been carried out to study the substitution effects of NO2 group on the electronic properties (ionization potential, electron affi nity, 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. All properties were calculated by using Gaussian 09 program and GaussianView 5.08 program, except NMR characteristics.

Cuvinte-cheie
DFT calculation, Electronic properties,

IR and NMR spectra, biphenyl molecule