Theoretical study on the non-covalent interaction between CH3NO and PO3H in the presence of Mg atom

The non-covalent interactions between CH3NO and PO3H in the presence and in the absence of Mg atom were investigated using density functional theory (DFT) calculations. Firstly, the P…O and P…N interactions between NO group of CH3NO and P atom of PO3H were investigated. In this regard, the values of the interaction energies of these complexes were calculated. Then above interactions in the presence of Mg atom which coordinate to the O atoms of PO3H were investigated. The obtained results showed that interaction energies between CH3NO and PO3H increase after coordinating the Mg atom to the O atoms of PO3H molecule (Fig. 1). Also in order to understand the nature of the above interactions in these complexes, Bader’s theory of atoms in molecules (AIM) and natural bond orbital (NBO) have been used.