Aromaticity of Bare Iridium Trimers and Ir3M0/+ and $$rm{Ir}_3M_2^{+/3+}$$ (M = Li,Na, K,and Be,Ca) Bimetallic Clusters |
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| Authors: | Q. Jin B. Jin Z.-H. Zhang X.-N. He |
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| Affiliation: | 1.National Demonstration Center for Experimental Chemistry and Chemical Engineering Education, School of Chemical Engineering,Beijing Institute of Petrochemical Technology,Beijing,China;2.School of Environment and Biology Engineering,Shenyang University of Chemical Technology,Shenyang,China |
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| Abstract: | The structural stabilities, bonding nature, electronic properties, and aromaticity of bare iridium trimers (rm{Ir}_3^{+/-}) with different geometries and spin multiplicities are studied at the DFT/B3LYP level of theory. The ground state of the (rm{Ir}_3^{+}) cation is found to be the 3A2 (C2v) triplet state and the ground state of the (rm{Ir}_3^{-}) anion the 5A2 (C2v) quintet state. A detailed molecular orbital (MO) analysis indicates that the ground-state (rm{Ir}_3^{+}) ion (C2v, 3A2) possesses double (σ and partial δ) aromaticity as well as the ground-state (rm{Ir}_3^{-}) ion (C2v, 5A2). The multiple d-orbital aromaticity is responsible for the totally delocalized three-center metal-metal bond of the triangular Ir3 framework. (rm{Ir}_3^{-}) (C2v, 1A1) structure motif is perfectly preserved in pyramidal Ir3M0/+ (Cs, 1A′) and bipyramidal (rm{Ir}_3M_2^{+/3+}) (C2v, 1A1) (M = Li, Na, K and Be, Ca) bimetallic clusters which also possess the corresponding d-orbital aromatic characters. |
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