Computational Assessment of an Elusive Aromatic N(3)P(3) Molecule

[Image: see text] We computationally proved that the planar aromatic hexagonal isomer N(3)P(3) with the alteration of N and P is the second most stable structure for the N(3)P(3) 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 N(3)P(3)CrN(3)P(3) molecule corresponds to a minimum on the potential energy surface; thus, the aromatic N(3)P(3) molecule has a potential to be a new ligand in chemistry.