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Abstract
A series of novel binuclear alkaline-earth metallocenes M2(η5-E5)2 (M = Be, Mg and Ca; E = P and As) have been studied at the B3LYP/6-311G* and BP86/6-311G* levels of density functional theory. The bonding between the two alkaline earth metal atoms and the bonding between the alkaline earth metal and the five-membered ring are investigated. Natural Bonding Orbital (NBO) analysis shows that the bonding between the metal atom and the five-membered ring is predominantly ionic and each metal atom is in its +1 oxidation state. The lighter alkaline earth metal has stronger bonding in both M2(η
5-P5)2 and M2(η
5-As5)2. A single metal-metal bonding exists between the two metal atoms. For the same alkaline earth metal, the metal–metal bond in M2(η
5-As5)2 is weaker than that in M2(η
5-P5). Nucleus independent chemical shift (NICS) values confirm that the planar exhibits characteristics of aromaticity in these M2(η
n-E5)2 species. The NICS values M2(η5-P5)2 are larger than those of the M2(η5-As5)2 analogues. The NICS(0.0) and NICS(1.0), values are in the order of Be2(η
5-E5)2 > Mg2(η
5-E5)2 > Ca2(η
5-E5)2.