Analysis Spectroscopy Properties Ethyl 4-cyanobenzoate Structure By Experimental And Theoretical Methods

Abstract

In this research analysis spectroscopic prpperties Ethyl 4-cyanobenzoate structure by initial mechanic quantum calculation in theory of the levels B3LYP/6-31G. In IR spectrum C-O group in 1178 and 1280 cm -1 , C=C group in 1365 and 1462 cm -1 , C=O cabonyl group in 1724 cm , CN group in 2235 and C-H groups in near 3000 cm -1 to become apparent. Also index of hydrogen deficiency for this structure equal 7.H-NMR spectrum showed value chemical shift for H near 7.7 to 8.2 ppm , for two another hydrogen equal 4.4 ppm and for three another hydrogen equal 1.4 ppm with triplet peak.Also calculation value max in different solvent (Gas,THF,DMSO,Ethanol,Methanol,Benzene). For the study aromatic properties we calculated NICS in different distance around ring. 4 -1