Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
4 years ago

On the electronic structures and multiple aromaticity in the Ir3N32+/0/2− clusters and the Ir3N3M−/0 or Ir3N3M2 complexes with group IA/IIA metals

On the electronic structures and multiple aromaticity in the Ir3N32+/0/2− clusters and the Ir3N3M−/0 or Ir3N3M2 complexes with group IA/IIA metals
The equilibrium geometries, stabilities, chemical bonding, and aromaticity of the ground state of iridium low-nitride Ir3N3 2+/0/2− clusters and their metal complexes Ir3N3M−/0 (M=Li, Na, K and Be, Mg, Ca) or Ir3N3M2 (M=Li, Na, and K) are investigated using density functional theory (DFT) calculations. The bare Ir3N3 2+/0/2− clusters favor perfectly planar D3h structure. The neutral Ir3N3 favors the 3A2″ triplet state, the Ir3N3 2+ cation prefer to the 1A1′ singlet state, and the Ir3N3 2− dianion is found also to be a 1A1′ singlet state. A detailed molecular orbitals (MOs) analysis reveals that the Ir3N3 (D3h, 3A2″) cluster possesses multiple (σ-, π-, and partial δ-) aromaticity and the Ir3N3 2− (D3h, 1A1′) dianion possesses double (σ- and π-) aromaticity. The Ir3N3 2− (D3h, 1A1′) motif structure was perfectly preserved in the pyramidal Ir3N3M−/0 and bipyramidal Ir3N3M2 complexes, which also possess corresponding aromatic characters.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303833

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