Original scientific paper

Bonding, Reactivity and Aromaticity in Some Beryllocene Derivatives

Soma Duley ; Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India
Puja Goyal ; Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India
Santanab Giri ; Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India
Pratim Kumar Chattaraj ; Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology, Kharagpur 721302, India

Abstract

Geometries of [X₃−M−Y₃]2−: X, M, Y = Be, Mg; [Cp−M−Y₃]−: M, Y = Be, Mg and [Cp−M−Cp]; M = Be, Mg; Cp− = C₅H₅− are optimized at the B3LYP/6-311+G(d) level of theory and the frequencies are also calculated at the same level of theory. Interesting bonding, reactivity and aromaticity trends emerge as one keeps on changing Cp− units of beryllocene by the triangular aromatic dianions, X₃2− (X = Be, Mg) as well as by replacing the central Be by Mg. Similar substitution of Cp− by Al₄2− and the additional change in the number of electrons yield all – metal complexes devoid of the original square planar Al₄2− rings and with newly formed roughly rectangular aromatic rings. Atomic charges and Fukui functions lend additional insights into the local reactivity patterns of individual atomic centers.

Keywords

aromaticity; metal clusters; beryllocenes; conceptual DFT; NICS

Hrčak ID:

38650

URI

https://hrcak.srce.hr/38650

Publication date:

30.6.2009.

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