Computational Assessment of an Elusive Aromatic N3P3 Molecule

We computationally proved that the planar aromatic hexagonal isomer N3P3 with the alteration of N and P is the second most stable structure for the N3P3 stoichiometry. We found that the aromatic isomer has high barriers for transition into the global minimum structure or into the three isolated NP molecules, making this structure kinetically stable. We showed that the sandwich N3P3CrN3P3 molecule corresponds to a minimum on the potential energy surface; thus, the aromatic N3P3 molecule has a potential to be a new ligand in chemistry.