Theoretical calculations of infrared, NMR and electronic spectra of 2-nitroso-1, naphthol or 1-2 naphthoquinine-2 oxime and comparison with experimental data

Abstract

The geometry of the 2-nitroso-1,naphthol in solid state and 1-2 naphthoquinine-2, oxime in solution have studied by employing Hatree Fock ab initio calculations using 6-31 G* level. IR wave number of 2-nitroso -1, naphthol is calculated and compared with experimental date. Further, 1-2, naphthaquinine-2, oxime in solution, NMR chemical shifts of 1H and 13C are calculated by HF method and 6.31 G* level, experimental data was compared. Electronic spectra were also calculated and compared with experimental data. These results are discussed in detail in this work