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

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 6-31G* level. IR wave number of 2-nitroso -1, naphthol is calculated and compared withexperimental date. Further, 1-2, naphthaquinine-2, oxime in solution, NMR chemical shiftsof 1H and 13C are calculated by HF method and 6.31 G* level, experimental data wascompared. Electronic spectra were also calculated and compared with experimental data.These results are discussed in detail in this work