Computational Assessment of an Elusive Aromatic N3P3 Molecule

• Published in: ACS omega Vol. 3; no. 1; pp. 286 - 291
• Main Authors: Starikova, Alyona A, Boldyreva, Natalia M, Minyaev, Ruslan M, Boldyrev, Alexander I, Minkin, Vladimir I
• Format: Journal Article
• Language: English
• Published: American Chemical Society 31.01.2018

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 m...