Computational Assessment of an Elusive Aromatic N3P3 Molecule | Zendy

Alyona A. Starikova | Zendy; Natalia M. Boldyreva | Zendy; Ruslan M. Minyaev | Zendy; Alexander I. Boldyrev | Zendy; Владимир И. Минкин | Zendy

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Computational Assessment of an Elusive Aromatic N₃P₃ Molecule

Author(s) -

Alyona A. Starikova,

Natalia M. Boldyreva,

Ruslan M. Minyaev,

Alexander I. Boldyrev,

Владимир И. Минкин

Publication year - 2018

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.7b01719

Subject(s) - molecule , stoichiometry , aromaticity , chemistry , planar , ligand (biochemistry) , hexagonal crystal system , crystallography , potential energy surface , computational chemistry , computer science , organic chemistry , biochemistry , computer graphics (images) , receptor

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.

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