Computational Assessment of an Elusive Aromatic N3P3 Molecule

Authors

Alyona A. Starikova, Southern Federal University
Natalia M. Boldyreva, Southern Federal University
Ruslan M. Minyaev, Southern Federal UniversityFollow
Alexander I. Boldyrev, Utah State UniversityFollow
Vladimir I. Minkin, Southern Federal UniversityFollow

Document Type

Article

Journal/Book Title

ACS Omega

Publication Date

1-10-2018

Publisher

American Chemical Society

Volume

3

First Page

286

Last Page

291

Abstract

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.

Recommended Citation

Starikova, Alyona A.; Boldyreva, Natalia M.; Minyaev, Ruslan M.; Boldyrev, Alexander I.; and Minkin, Vladimir I., "Computational Assessment of an Elusive Aromatic N3P3 Molecule" (2018). Chemistry and Biochemistry Faculty Publications. Paper 749.
https://digitalcommons.usu.edu/chem_facpub/749