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

DOI

10.1021/acsomega.7b01719

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.

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Chemistry Commons

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