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 m...
Saved in:
Published in | ACS omega Vol. 3; no. 1; pp. 286 - 291 |
---|---|
Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
31.01.2018
|
Online Access | Get full text |
Cover
Loading…
Summary: | 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. |
---|---|
Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 2470-1343 2470-1343 |
DOI: | 10.1021/acsomega.7b01719 |