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 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 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 Zhuravlev, K.K.; McCluskey, M.D. Infrared spectroscopy of biphenyl under hydrostatic pressure. Journal of Chemical Physics, 2002, 117(8), pp. 3748-3752 Budavari, S.; O’Neil, M.J.; Smith, A.; Heckelman P.E. Eds. The Merck Index. 11th Edition, Merck & Co Inc.: New York, 1989, 1258 p Sittig, M. Ed. Handbook of Toxic and Hazardous Chemicals and Carcinogens. 2nd Edition, Noyes Publications: New York, 1985, 3040 p Robertson, W.; Hansen, G. PCBs: recent advances in environmental toxicology and health effects. University Press of Kentucky, Lexington, KY: Kentucky, 2001, p. 11 O’Neil, M. The Merck Index, 14th Edition, Merck & Co Inc.: New York, 2006, p. 204 10.3390/molecules14072656 10.1155/2014/894175 10.1016/j.theochem.2008.05.031 10.1007/BF03245897 Frisch, M.J.; Trucks, G.W.; Schlegel, H.B. et al. Gaussian 09, Revision A.02; Gaussian, Inc.: Wallingford, CT, 2009 10.3998/ark.5550190.0010.730 10.1155/2015/345234 Zeroual, A.; Hammal, R.; Ryachi, K.; Barhoumi, A.; Benharref, A.; Hajbi, A.El. Understanding the regioselectivity and reactivity of β-himachalene using zeroual function as a new regioselectivity. International Journal of Innovation and Applied Studies, 2014, 8(2), pp. 750-755 10.1021/ja983494x von Marius, B. Phase coherent electronic transport through single molecules and graphene nanostructures. Universität Karlsruhe (TH), 2008. http://www.tfp.uni-karlsruhe.de/Publications/Pub2008/diplom_buerkle.pdf 10.1039/C2DT31174G