Synthesis, Spectroscopic Studies and DFT Calculations of the Proton, Carbon Chemical Shift and FT-IR on Functionalized N-(2-hydroxy-4-nitrophenyl)benzamide Derivatives

The spectroscopic studies and synthesis of functionalized N-(2-hydroxy-4-nitrophenyl) benzamide derivatives specific halogenated has been very considerable . In this investigation we report the synthesis of these derivatives at one step reaction in high yields by 1HNMR, 13CNMR, FT-IR. The geometry and electronic structure of the title compounds were investigated at both the ab initio Hartree-Fock, B3LYP and BPW91 levels with 6-31G(d,p) and 6-31++G(d,p) basis sets. The NMR data were calculated by mean of the GIAO Model. All Quantum-chemical calculations, including those of NMR data, were performed by ab initio level HF and DFT methods. Excellent agreement between the theoretical and experimental results was found for the HF and DFT method proton and carbon chemical shifts [3]. The parameters of molecular geometry and 1H and 13C chemical shift values of these compounds in the ground state have been calculated and compared with corresponding experimental result.