Structure of orthophosphoric Acid-N,N-dimethylformamide complexes

Ab initio calculations weere used to obtain the characteristics of the most stable configurations of the (H 3 PO 4 ) 2 , DMFA-H 3 PO 4 , and DMFA-(H 3 PO 4 ) 2 complexes in a vacuum. The changes in the geometric parameters in this series of complexes were analyzed and the energies of intermolecular interactions were estimated. The DMFA-(H 3 PO 4 ) 2 complex was found to be most stable. It was established that the hydrogen bond between the DMFA and H 3 PO 4 molecules is formed with the participation of both lone pairs of the oxygen atom of the DMFA molecule.