Premium
Pentapnictogen heterocyclic monoanions: Structure, stability, and aromaticity
Author(s) -
Chen Jiatian,
Yang Le,
Li Ying,
Hou Qinghua,
Li Lanlan,
Jin Peng
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25961
Subject(s) - aromaticity , computational chemistry , density functional theory , chemistry , ab initio , molecule , ring (chemistry) , homo/lumo , chemical physics , antiaromaticity , thermal stability , chemical stability , ligand (biochemistry) , organic chemistry , biochemistry , receptor
Inorganic planar ring‐shape molecules with 4 n + 2 π electrons are always the focus of experimental synthesis and theoretical research due to their potential aromaticity and stability. In this work, the whole series of five‐membered heterocycle monoanions X n Y 5‐ n − (X, Y = group 15 elements; n = 1‐4) were thoroughly investigated by means of density functional theory calculations. They all have large formation energies and HOMO‐LUMO gap energies, suggesting the potential thermodynamic and kinetic stability. Their aromaticities are comparable to that of typical aromatic hydrocarbons. Their thermal stabilities were firmly established by the ab initio molecular dynamics simulations. As most of them are predicted for the first time, their various spectra were simulated for experimental characterization. Furthermore, we demonstrate that these five‐membered cyclic anions can be employed as η 5 ‐ligand to construct novel all‐inorganic metallocenes, which may serve as the building blocks of low‐dimensional nanomaterials.