The effect of carbon replacement by nitrogen in benzene ring on electronic delocalization of phosphoramidic compounds

Quantum mechanics calculation has increasingly growth because of its ability to obtain avariety of important molecular quantities with sufficient accuracy [1]. It can help us toexplain compounds’ experimental parameters such as IR and NMR and predict some ofmolecules properties such as energy, bond lengths and electron density distribution [2].The NMR and IR spectra of two similar phosphoramidates: N-Benzoyl-phosphoramidic aciddichloride [C6H5C(O)NHP(O)Cl2] 1 and N-Isonicotinyl- phosphoramidic acid dichloride[NC5H4C(O)NHP(O)Cl2] 2 (Fig. 1) have been shown considerabledifferent patterns for 2J(PNH) , δ(31P), δ(N-Hamide) and stretchingfrequencies. In order to explain this phenomena, quantum mechanicscalculation was performed.