10.19261/cjm.2016.11(1).08
Al-Yasari, R.
University of Karbala, College of Science, Physics Department, Karbala, Irak
Studies of the substitution effects on the electronic properties for biphenyl and derivative molecules by using DFT method
Instrumentul Bibliometric National
2016
1857-1727
DFT calculation
Electronic properties
IR and NMR spectra
biphenyl molecule
54:577+544
2016-06-22
Journal article
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.
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