Chemistry Journal of Moldova

STUDIES OF THE SUBSTITUTION EFFECTS ON THE ELECTRONIC PROPERTIES FOR BIPHENYL AND DERIVATIVE MOLECULES BY USING DFT METHOD

Author(s):

Rajaa Khedir Al-Yasari


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 61-68
Keywords:

DFT calculation, electronic properties, IR and NMR spectra, biphenyl molecule.


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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).08

Graphical Abstract: 
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.


 

The article is Open Access by CC-BY 4.0 License

Cite this article as:
R.K. Al-Yasari. Studies of the Substitution Effects on the Electronic Properties for Biphenyl and Derivative Molecules by Using DFT Method. Chemistry Journal of Moldova, 2016, 11(1), pp. 61-68. DOI: dx.doi.org/10.19261/cjm.2016.11(1).08

Article Source: Studies of the Substitution Effects on the Electronic Properties for Biphenyl and Derivative Molecules by Using DFT Method

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